1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile

C51H64ClN — CID 159355168

IUPAC1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile
SMILESC#Cc1cccc(C(C)C)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(Cl)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C11H16.C11H12.C10H11N.C10H14.C9H11Cl/c1-9-6-5-7-10(8-9)11(2,3)4;1-4-10-6-5-7-11(8-10)9(2)3;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8/h5-8H,1-4H3;1,5-9H,2-3H3;3-6,8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3
InChIKeyLHVILHQEHBETJY-UHFFFAOYSA-N
MW726.53 g/mol
LogP15.35
Rot. Bonds4

About 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile

1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile (PubChem CID 159355168) has the molecular formula C51H64ClN and a molecular weight of 726.53 g/mol. Its IUPAC name is 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile.

Molecular Properties

Compound Name1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile
PubChem CID159355168
Molecular FormulaC51H64ClN
Molecular Weight726.53 g/mol
Exact Mass725.47
IUPAC Name1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile
SMILESC#Cc1cccc(C(C)C)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(Cl)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C11H16.C11H12.C10H11N.C10H14.C9H11Cl/c1-9-6-5-7-10(8-9)11(2,3)4;1-4-10-6-5-7-11(8-10)9(2)3;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8/h5-8H,1-4H3;1,5-9H,2-3H3;3-6,8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3
InChIKeyLHVILHQEHBETJY-UHFFFAOYSA-N
XLogP15.35
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.53
LogP ≤ 515.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzonitrile
CID 81364071
methane;1-methyl-3-propan-2-ylbenzene;prop-1-yne
CID 144521771
ethane;1-methyl-3-propan-2-ylbenzene
CID 142020139
1-tert-butyl-4-methoxybenzene;1-chloro-4-propan-2-ylbenzene;1-ethynyl-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile
CID 159996071
hydrogen peroxide;bis(1-methyl-3-propan-2-ylbenzene)
CID 172708535
benzene;ethane;1-methyl-3-propan-2-ylbenzene
CID 143383161
1-tert-butyl-3-ethynylbenzene;2-tert-butyl-1-fluoro-4-methylbenzene;4-(3-tert-butylphenoxy)benzonitrile
CID 158890881
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
bis(1-bromo-2-propan-2-ylbenzene);1-chloro-2-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-methyl-2-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 167640480
1-tert-butyl-3-ethynylbenzene;2,4-dimethyl-1-propan-2-ylbenzene;1-ethyl-4-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;bis(1-methyl-3-propan-2-ylbenzene);hexakis(1-methyl-4-propan-2-ylbenzene);1-methyl-4-propan-2-yl-2-(trifluoromethyl)benzene;4-propan-2-ylphenol
CID 161357626
1-[bromo-bis(3-methylphenyl)methyl]-3-chlorobenzene
CID 90697476
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CID 163361172

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile?
The IUPAC name of 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile (CID 159355168) is 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile.
What is the SMILES notation for 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile?
The canonical SMILES for 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile is C#Cc1cccc(C(C)C)c1.CC(C)c1cccc(C#N)c1.CC(C)c1cccc(Cl)c1.Cc1cccc(C(C)(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile?
The InChIKey is LHVILHQEHBETJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C11H12.C10H11N.C10H14.C9H11Cl/c1-9-6-5-7-10(8-9)11(2,3)4;1-4-10-6-5-7-11(8-10)9(2)3;1-8(2)10-5-3-4-9(6-10)7-11;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-4-3-5-9(10)6-8/h5-8H,1-4H3;1,5-9H,2-3H3;3-6,8H,1-2H3;4-8H,1-3H3;3-7H,1-2H3.
What are the key properties of 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile?
1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile has a molecular weight of 726.53 g/mol, XLogP of 15.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;1-ethynyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;3-propan-2-ylbenzonitrile is sourced from PubChem (CID 159355168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).