1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene

C17H19Cl — CID 79416670

IUPAC1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
SMILESCc1cccc(C(CCl)Cc2ccccc2C)c1
InChIInChI=1S/C17H19Cl/c1-13-6-5-9-16(10-13)17(12-18)11-15-8-4-3-7-14(15)2/h3-10,17H,11-12H2,1-2H3
InChIKeySBSWRCMLNRUCTL-UHFFFAOYSA-N
MW258.79 g/mol
LogP4.87
Rot. Bonds4

About 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene

1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene (PubChem CID 79416670) has the molecular formula C17H19Cl and a molecular weight of 258.79 g/mol. Its IUPAC name is 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
PubChem CID79416670
Molecular FormulaC17H19Cl
Molecular Weight258.79 g/mol
Exact Mass258.12
IUPAC Name1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
SMILESCc1cccc(C(CCl)Cc2ccccc2C)c1
InChIInChI=1S/C17H19Cl/c1-13-6-5-9-16(10-13)17(12-18)11-15-8-4-3-7-14(15)2/h3-10,17H,11-12H2,1-2H3
InChIKeySBSWRCMLNRUCTL-UHFFFAOYSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-chloro-3-(2-methoxyphenyl)propan-2-yl]-3-methylbenzene
CID 79417395
1-(1-chloropentan-2-yl)-3-methylbenzene
CID 79417033
3-(5-fluoro-2-methylphenyl)-2-(3-methylphenyl)propan-1-ol
CID 105375965
1-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]-3-methylbenzene
CID 79417926
1-[2-(chloromethyl)-3-methylbutyl]-2-methylbenzene
CID 66036572
1-(1-chloroundecan-2-yl)-3-methylbenzene
CID 79416854
3-(2-bromophenyl)-N-methyl-2-(3-methylphenyl)propan-1-amine
CID 79416750
2-[3-chloro-2-(3-chlorophenyl)propyl]-1,3,5-trimethylbenzene
CID 79432496
2-[2-(4-bromophenyl)-3-chloropropyl]-1,4-dimethylbenzene
CID 79434130
1-(2-chloro-2-phenylethyl)-2-methylbenzene
CID 13075090
1-chloro-3-[1-chloro-2-(2-methylphenyl)ethyl]-5-methylbenzene
CID 81324901
3-(2-bromophenyl)-2-(3-methylphenyl)-N-propan-2-ylpropan-1-amine
CID 79422919

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene (CID 79416670) is 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene is Cc1cccc(C(CCl)Cc2ccccc2C)c1.
What is the InChIKey of 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene?
The InChIKey is SBSWRCMLNRUCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl/c1-13-6-5-9-16(10-13)17(12-18)11-15-8-4-3-7-14(15)2/h3-10,17H,11-12H2,1-2H3.
What are the key properties of 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene?
1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene has a molecular weight of 258.79 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene is sourced from PubChem (CID 79416670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).