2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene

C90H123ClN6 — CID 158225608

IUPAC2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccccc1Cl.CC(C)c1ccccc1N=[N+]=[N-].CCc1ccccc1C(C)C.Cc1ccc(C(C)C)c(CN=[N+]=[N-])c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C11H15N3.C11H16.5C10H14.C9H11Cl.C9H11N3/c1-8(2)11-5-4-9(3)6-10(11)7-13-14-12;1-4-10-7-5-6-8-11(10)9(2)3;1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-5-3-4-6-9(8)11-12-10/h4-6,8H,7H2,1-3H3;5-9H,4H2,1-3H3;5*4-8H,1-3H3;3-7H,1-2H3;3-7H,1-2H3
InChIKeyGDTKYVPSFAJIMC-UHFFFAOYSA-N
MW1324.47 g/mol
LogP30.11
Rot. Bonds13

About 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene

2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene (PubChem CID 158225608) has the molecular formula C90H123ClN6 and a molecular weight of 1324.47 g/mol. Its IUPAC name is 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Name2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene
PubChem CID158225608
Molecular FormulaC90H123ClN6
Molecular Weight1324.47 g/mol
Exact Mass1322.95
IUPAC Name2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene
SMILESCC(C)c1ccccc1Cl.CC(C)c1ccccc1N=[N+]=[N-].CCc1ccccc1C(C)C.Cc1ccc(C(C)C)c(CN=[N+]=[N-])c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C11H15N3.C11H16.5C10H14.C9H11Cl.C9H11N3/c1-8(2)11-5-4-9(3)6-10(11)7-13-14-12;1-4-10-7-5-6-8-11(10)9(2)3;1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-5-3-4-6-9(8)11-12-10/h4-6,8H,7H2,1-3H3;5-9H,4H2,1-3H3;5*4-8H,1-3H3;3-7H,1-2H3;3-7H,1-2H3
InChIKeyGDTKYVPSFAJIMC-UHFFFAOYSA-N
XLogP30.11
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001324.47
LogP ≤ 530.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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2,4-dimethyl-1-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene
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CID 21282659
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1-(azidomethyl)-3-methylbenzene;1-chloro-3-propan-2-ylbenzene;deuterium monohydride;bis(hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne);methane
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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)
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Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene?
The IUPAC name of 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene (CID 158225608) is 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene is CC(C)c1ccccc1Cl.CC(C)c1ccccc1N=[N+]=[N-].CCc1ccccc1C(C)C.Cc1ccc(C(C)C)c(CN=[N+]=[N-])c1.Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene?
The InChIKey is GDTKYVPSFAJIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3.C11H16.5C10H14.C9H11Cl.C9H11N3/c1-8(2)11-5-4-9(3)6-10(11)7-13-14-12;1-4-10-7-5-6-8-11(10)9(2)3;1-8(2)10-6-4-9(3)5-7-10;4*1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)10;1-7(2)8-5-3-4-6-9(8)11-12-10/h4-6,8H,7H2,1-3H3;5-9H,4H2,1-3H3;5*4-8H,1-3H3;3-7H,1-2H3;3-7H,1-2H3.
What are the key properties of 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene?
2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene has a molecular weight of 1324.47 g/mol, XLogP of 30.11, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-4-methyl-1-propan-2-ylbenzene;1-azido-2-propan-2-ylbenzene;1-chloro-2-propan-2-ylbenzene;1-ethyl-2-propan-2-ylbenzene;tetrakis(1-methyl-3-propan-2-ylbenzene);1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 158225608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).