1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene

C227H333Cl2F4N5 — CID 157253744

IUPAC1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene
SMILESC.C.C.C.C.C.C.C.C.CC(C)C(c1ccccc1)c1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1c[nH]c2ccccc12.CC(C)Cc1ccc(N)cc1.CC(C)Cc1cccc(Cl)c1.CC(C)Cc1cccc2ccccc12.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1Cl.CC(C)Cc1ccccc1N.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)c1ccccc1.Cc1c(F)c(F)c(CC(C)C)c(F)c1F.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1cccc(CC(C)C)c1.Cc1cccc(CC(C)C)c1.Cc1ccccc1CC(C)C
InChIInChI=1S/C16H18.C14H16.C12H15N.C11H12F4.8C11H16.2C10H13Cl.2C10H15N.C10H14.2C9H13N.C9H12.9CH4/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-11(2)10-13-8-5-7-12-6-3-4-9-14(12)13;1-9(2)7-10-8-13-12-6-4-3-5-11(10)12;1-5(2)4-7-10(14)8(12)6(3)9(13)11(7)15;4*1-9(2)8-11-6-4-10(3)5-7-11;2*1-9(2)7-11-6-4-5-10(3)8-11;1-9(2)8-11-7-5-4-6-10(11)3;1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-9-5-3-4-6-10(9)11;1-8(2)7-9-3-5-10(11)6-4-9;1-8(2)7-9-5-3-4-6-10(9)11;1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-8(2)9-6-4-3-5-7-9;;;;;;;;;/h3-13,16H,1-2H3;3-9,11H,10H2,1-2H3;3-6,8-9,13H,7H2,1-2H3;5H,4H2,1-3H3;4*4-7,9H,8H2,1-3H3;2*4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;3-7,10H,8-9H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;2*3-6,8H,7,11H2,1-2H3;3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-8H,1-2H3;9*1H4
InChIKeyAWQFVOZOLKJPEY-UHFFFAOYSA-N
MW3279.09 g/mol
LogP69.25
Rot. Bonds41

About 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene

1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene (PubChem CID 157253744) has the molecular formula C227H333Cl2F4N5 and a molecular weight of 3279.09 g/mol. Its IUPAC name is 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene
PubChem CID157253744
Molecular FormulaC227H333Cl2F4N5
Molecular Weight3279.09 g/mol
Exact Mass3275.55
IUPAC Name1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene
SMILESC.C.C.C.C.C.C.C.C.CC(C)C(c1ccccc1)c1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1c[nH]c2ccccc12.CC(C)Cc1ccc(N)cc1.CC(C)Cc1cccc(Cl)c1.CC(C)Cc1cccc2ccccc12.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1Cl.CC(C)Cc1ccccc1N.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)c1ccccc1.Cc1c(F)c(F)c(CC(C)C)c(F)c1F.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1cccc(CC(C)C)c1.Cc1cccc(CC(C)C)c1.Cc1ccccc1CC(C)C
InChIInChI=1S/C16H18.C14H16.C12H15N.C11H12F4.8C11H16.2C10H13Cl.2C10H15N.C10H14.2C9H13N.C9H12.9CH4/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-11(2)10-13-8-5-7-12-6-3-4-9-14(12)13;1-9(2)7-10-8-13-12-6-4-3-5-11(10)12;1-5(2)4-7-10(14)8(12)6(3)9(13)11(7)15;4*1-9(2)8-11-6-4-10(3)5-7-11;2*1-9(2)7-11-6-4-5-10(3)8-11;1-9(2)8-11-7-5-4-6-10(11)3;1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-9-5-3-4-6-10(9)11;1-8(2)7-9-3-5-10(11)6-4-9;1-8(2)7-9-5-3-4-6-10(9)11;1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-8(2)9-6-4-3-5-7-9;;;;;;;;;/h3-13,16H,1-2H3;3-9,11H,10H2,1-2H3;3-6,8-9,13H,7H2,1-2H3;5H,4H2,1-3H3;4*4-7,9H,8H2,1-3H3;2*4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;3-7,10H,8-9H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;2*3-6,8H,7,11H2,1-2H3;3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-8H,1-2H3;9*1H4
InChIKeyAWQFVOZOLKJPEY-UHFFFAOYSA-N
XLogP69.25
TPSA93.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds41
Heavy Atoms238
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003279.09
LogP ≤ 569.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene with MolForge

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Related Compounds

US10660877, Example 760
CID 134329275
US10660877, Example 21
CID 134329670
US10660877, Example 494
CID 134329795
US10660877, Example 18
CID 134330056
US10660877, Example 20
CID 134329308
US10660877, Example 62
CID 134329684
US10660877, Example 751
CID 134329901
US10660877, Example 35
CID 134330034
US11420958, Ex. No. 235
CID 151462267
9-Chloro-5,11-dimethyl-6H-pyrido[4,3-b]carbazole
CID 300858
4-(4-chlorophenyl)-9-phenyl-1H-benzo[f]indole
CID 10970257
2-(2-chloro-6-fluoro-phenyl)-5-(6-chloro-4-methyl-pyridin-3-yl)-1H-indole
CID 58200519

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene?
The IUPAC name of 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene (CID 157253744) is 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene.
What is the SMILES notation for 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene?
The canonical SMILES for 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene is C.C.C.C.C.C.C.C.C.CC(C)C(c1ccccc1)c1ccccc1.CC(C)CCc1ccccc1.CC(C)Cc1c[nH]c2ccccc12.CC(C)Cc1ccc(N)cc1.CC(C)Cc1cccc(Cl)c1.CC(C)Cc1cccc2ccccc12.CC(C)Cc1ccccc1.CC(C)Cc1ccccc1Cl.CC(C)Cc1ccccc1N.CC(C)Cc1ccccn1.CC(C)Cc1cccnc1.CC(C)c1ccccc1.Cc1c(F)c(F)c(CC(C)C)c(F)c1F.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1ccc(CC(C)C)cc1.Cc1cccc(CC(C)C)c1.Cc1cccc(CC(C)C)c1.Cc1ccccc1CC(C)C.
What is the InChIKey of 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene?
The InChIKey is AWQFVOZOLKJPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C14H16.C12H15N.C11H12F4.8C11H16.2C10H13Cl.2C10H15N.C10H14.2C9H13N.C9H12.9CH4/c1-13(2)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;1-11(2)10-13-8-5-7-12-6-3-4-9-14(12)13;1-9(2)7-10-8-13-12-6-4-3-5-11(10)12;1-5(2)4-7-10(14)8(12)6(3)9(13)11(7)15;4*1-9(2)8-11-6-4-10(3)5-7-11;2*1-9(2)7-11-6-4-5-10(3)8-11;1-9(2)8-11-7-5-4-6-10(11)3;1-10(2)8-9-11-6-4-3-5-7-11;1-8(2)6-9-4-3-5-10(11)7-9;1-8(2)7-9-5-3-4-6-10(9)11;1-8(2)7-9-3-5-10(11)6-4-9;1-8(2)7-9-5-3-4-6-10(9)11;1-9(2)8-10-6-4-3-5-7-10;1-8(2)6-9-4-3-5-10-7-9;1-8(2)7-9-5-3-4-6-10-9;1-8(2)9-6-4-3-5-7-9;;;;;;;;;/h3-13,16H,1-2H3;3-9,11H,10H2,1-2H3;3-6,8-9,13H,7H2,1-2H3;5H,4H2,1-3H3;4*4-7,9H,8H2,1-3H3;2*4-6,8-9H,7H2,1-3H3;4-7,9H,8H2,1-3H3;3-7,10H,8-9H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;2*3-6,8H,7,11H2,1-2H3;3-7,9H,8H2,1-2H3;3-5,7-8H,6H2,1-2H3;3-6,8H,7H2,1-2H3;3-8H,1-2H3;9*1H4.
What are the key properties of 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene?
1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene has a molecular weight of 3279.09 g/mol, XLogP of 69.25, 41 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-methylpropyl)benzene;1-chloro-3-(2-methylpropyl)benzene;cumene;methane;3-methylbutylbenzene;1-methyl-2-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);tetrakis(1-methyl-4-(2-methylpropyl)benzene);(2-methyl-1-phenylpropyl)benzene;2-(2-methylpropyl)aniline;4-(2-methylpropyl)aniline;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;1-(2-methylpropyl)naphthalene;2-(2-methylpropyl)pyridine;3-(2-methylpropyl)pyridine;1,2,4,5-tetrafluoro-3-methyl-6-(2-methylpropyl)benzene is sourced from PubChem (CID 157253744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).