(1-chloro-2-methyl-4-phenylbutyl)benzene

C17H19Cl — CID 86095449

IUPAC(1-chloro-2-methyl-4-phenylbutyl)benzene
SMILESCC(CCc1ccccc1)C(Cl)c1ccccc1
InChIInChI=1S/C17H19Cl/c1-14(12-13-15-8-4-2-5-9-15)17(18)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3
InChIKeyUNRVYLMXTHDQQR-UHFFFAOYSA-N
MW258.79 g/mol
LogP5.24
Rot. Bonds5

About (1-chloro-2-methyl-4-phenylbutyl)benzene

(1-chloro-2-methyl-4-phenylbutyl)benzene (PubChem CID 86095449) has the molecular formula C17H19Cl and a molecular weight of 258.79 g/mol. Its IUPAC name is (1-chloro-2-methyl-4-phenylbutyl)benzene.

Molecular Properties

Compound Name(1-chloro-2-methyl-4-phenylbutyl)benzene
PubChem CID86095449
Molecular FormulaC17H19Cl
Molecular Weight258.79 g/mol
Exact Mass258.12
IUPAC Name(1-chloro-2-methyl-4-phenylbutyl)benzene
SMILESCC(CCc1ccccc1)C(Cl)c1ccccc1
InChIInChI=1S/C17H19Cl/c1-14(12-13-15-8-4-2-5-9-15)17(18)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3
InChIKeyUNRVYLMXTHDQQR-UHFFFAOYSA-N
XLogP5.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.79
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1-chloro-2-methyl-4-phenylbutyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,5-dichloro-2-methylpentyl)benzene
CID 174512568
2-methyl-4-phenylbutane-1,1-diol
CID 20647936
3,4-dimethylhexylbenzene
CID 72602417
1-chloro-4-[(3S)-3-phenylbutyl]benzene
CID 174392124
(2S,3R)-2,3-dimethyl-5-phenylpentanal
CID 88857677
1-chloro-2-(3-chloro-2-methyl-3-phenylpropyl)benzene
CID 113460184
1-ethyl-4-(3-phenylbutyl)benzene
CID 57279171
ethene;3-methylbutylbenzene
CID 145421013
(2R)-4-phenylbutane-2-thiol
CID 28974861
(2S)-4-phenylbutan-2-amine
CID 6994564
[(2R)-5-phenylpentan-2-yl]benzene
CID 143889057
(2S)-4-phenyl-N-[(1R)-1-phenylethyl]butan-2-amine
CID 12814796

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methyl-4-phenylbutyl)benzene?
The IUPAC name of (1-chloro-2-methyl-4-phenylbutyl)benzene (CID 86095449) is (1-chloro-2-methyl-4-phenylbutyl)benzene.
What is the SMILES notation for (1-chloro-2-methyl-4-phenylbutyl)benzene?
The canonical SMILES for (1-chloro-2-methyl-4-phenylbutyl)benzene is CC(CCc1ccccc1)C(Cl)c1ccccc1.
What is the InChIKey of (1-chloro-2-methyl-4-phenylbutyl)benzene?
The InChIKey is UNRVYLMXTHDQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl/c1-14(12-13-15-8-4-2-5-9-15)17(18)16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3.
What are the key properties of (1-chloro-2-methyl-4-phenylbutyl)benzene?
(1-chloro-2-methyl-4-phenylbutyl)benzene has a molecular weight of 258.79 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methyl-4-phenylbutyl)benzene is sourced from PubChem (CID 86095449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).