1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene

C18H21Cl — CID 63431815

IUPAC1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene
SMILESCCCCc1ccc(C(Cl)c2cccc(C)c2)cc1
InChIInChI=1S/C18H21Cl/c1-3-4-7-15-9-11-16(12-10-15)18(19)17-8-5-6-14(2)13-17/h5-6,8-13,18H,3-4,7H2,1-2H3
InChIKeyCACXKRYYYCCMHS-UHFFFAOYSA-N
MW272.82 g/mol
LogP5.67
Rot. Bonds5

About 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene

1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene (PubChem CID 63431815) has the molecular formula C18H21Cl and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene.

Molecular Properties

Compound Name1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene
PubChem CID63431815
Molecular FormulaC18H21Cl
Molecular Weight272.82 g/mol
Exact Mass272.13
IUPAC Name1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene
SMILESCCCCc1ccc(C(Cl)c2cccc(C)c2)cc1
InChIInChI=1S/C18H21Cl/c1-3-4-7-15-9-11-16(12-10-15)18(19)17-8-5-6-14(2)13-17/h5-6,8-13,18H,3-4,7H2,1-2H3
InChIKeyCACXKRYYYCCMHS-UHFFFAOYSA-N
XLogP5.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.82
LogP ≤ 55.67
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-[(4-butylphenyl)-chloromethyl]-3,5-dimethylbenzene
CID 63431301
2-(4-butylphenoxy)-2-(3-methylphenyl)ethanamine
CID 115492332
(4-butylphenyl)-(3-chloro-5-methylphenyl)methanol
CID 81324875
1,2-dichloro-4-[chloro-(3-methylphenyl)methyl]benzene
CID 63436326
3-[(4-butylphenyl)-chloromethyl]-2,4,5-trimethylfuran
CID 65152676
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
2-[chloro-(4-propylphenyl)methyl]naphthalene
CID 63432067
2-[(4-butylphenyl)-chloromethyl]-4-chloro-1-fluorobenzene
CID 63431641
(4-butylphenyl)-(3-iodophenyl)methanol
CID 63426658
4-[chloro-(4-propylphenyl)methyl]-1-fluoro-2-methylbenzene
CID 55199662
1-butan-2-yl-4-[3-(3-methylphenyl)propyl]benzene
CID 123139231
1-[(2S)-hexan-2-yl]-3-methylbenzene
CID 177146416

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene?
The IUPAC name of 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene (CID 63431815) is 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene.
What is the SMILES notation for 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene?
The canonical SMILES for 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene is CCCCc1ccc(C(Cl)c2cccc(C)c2)cc1.
What is the InChIKey of 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene?
The InChIKey is CACXKRYYYCCMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl/c1-3-4-7-15-9-11-16(12-10-15)18(19)17-8-5-6-14(2)13-17/h5-6,8-13,18H,3-4,7H2,1-2H3.
What are the key properties of 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene?
1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene has a molecular weight of 272.82 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[chloro-(3-methylphenyl)methyl]benzene is sourced from PubChem (CID 63431815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).