1-(chloromethyl)-4-(1-phenylbutyl)benzene

C17H19Cl — CID 22408251

IUPAC1-(chloromethyl)-4-(1-phenylbutyl)benzene
SMILESCCCC(c1ccccc1)c1ccc(CCl)cc1
InChIInChI=1S/C17H19Cl/c1-2-6-17(15-7-4-3-5-8-15)16-11-9-14(13-18)10-12-16/h3-5,7-12,17H,2,6,13H2,1H3
InChIKeyFNLIDAWBRWPKSO-UHFFFAOYSA-N
MW258.79 g/mol
LogP5.36
Rot. Bonds5

About 1-(chloromethyl)-4-(1-phenylbutyl)benzene

1-(chloromethyl)-4-(1-phenylbutyl)benzene (PubChem CID 22408251) has the molecular formula C17H19Cl and a molecular weight of 258.79 g/mol. Its IUPAC name is 1-(chloromethyl)-4-(1-phenylbutyl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-4-(1-phenylbutyl)benzene
PubChem CID22408251
Molecular FormulaC17H19Cl
Molecular Weight258.79 g/mol
Exact Mass258.12
IUPAC Name1-(chloromethyl)-4-(1-phenylbutyl)benzene
SMILESCCCC(c1ccccc1)c1ccc(CCl)cc1
InChIInChI=1S/C17H19Cl/c1-2-6-17(15-7-4-3-5-8-15)16-11-9-14(13-18)10-12-16/h3-5,7-12,17H,2,6,13H2,1H3
InChIKeyFNLIDAWBRWPKSO-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
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

2-[4-(1-phenylbutyl)phenyl]ethanol
CID 166439052
1-(chloromethyl)-4-pentan-2-ylbenzene
CID 19353579
1-(4-bromophenyl)-N-[(4-bromophenyl)methyl]methanamine;1-phenylbutylbenzene
CID 70441708
1-chloropentan-2-ylbenzene
CID 524326
5-(1-phenylbutyl)benzene-1,3-diol
CID 151074904
4-[2-[4-[1-[4-[2-(4-aminophenyl)ethyl]phenyl]butyl]phenyl]ethyl]aniline
CID 139903306
1-ethyl-4-[1-(3-methoxyphenyl)butyl]benzene
CID 173290685
N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine
CID 101256886
1-(5-methyl-1-phenylhexyl)-4-pentylbenzene
CID 123286485
chloromethylbenzene;methane
CID 174969037
CID 18435300
CID 18435300
pentan-2-ylbenzene
CID 17627

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-4-(1-phenylbutyl)benzene?
The IUPAC name of 1-(chloromethyl)-4-(1-phenylbutyl)benzene (CID 22408251) is 1-(chloromethyl)-4-(1-phenylbutyl)benzene.
What is the SMILES notation for 1-(chloromethyl)-4-(1-phenylbutyl)benzene?
The canonical SMILES for 1-(chloromethyl)-4-(1-phenylbutyl)benzene is CCCC(c1ccccc1)c1ccc(CCl)cc1.
What is the InChIKey of 1-(chloromethyl)-4-(1-phenylbutyl)benzene?
The InChIKey is FNLIDAWBRWPKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl/c1-2-6-17(15-7-4-3-5-8-15)16-11-9-14(13-18)10-12-16/h3-5,7-12,17H,2,6,13H2,1H3.
What are the key properties of 1-(chloromethyl)-4-(1-phenylbutyl)benzene?
1-(chloromethyl)-4-(1-phenylbutyl)benzene has a molecular weight of 258.79 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-(1-phenylbutyl)benzene is sourced from PubChem (CID 22408251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).