1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one

C17H24ClNO — CID 116639223

IUPAC1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCCCC1CCl
InChIInChI=1S/C17H24ClNO/c1-14-7-4-5-8-15(14)10-11-17(20)19-12-6-2-3-9-16(19)13-18/h4-5,7-8,16H,2-3,6,9-13H2,1H3
InChIKeyLJQZMVKPHDPFKR-UHFFFAOYSA-N
MW293.84 g/mol
LogP3.94
Rot. Bonds4

About 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one

1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 116639223) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID116639223
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCCCC1CCl
InChIInChI=1S/C17H24ClNO/c1-14-7-4-5-8-15(14)10-11-17(20)19-12-6-2-3-9-16(19)13-18/h4-5,7-8,16H,2-3,6,9-13H2,1H3
InChIKeyLJQZMVKPHDPFKR-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one 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-[2-(aminomethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639941
1-[(2S)-2-(tert-butylsulfanylmethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 129356966
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 124569843
methyl (2R)-1-[3-(2-methylphenyl)propanoyl]piperidine-2-carboxylate
CID 79835578
1-[(2S)-2-(aminomethyl)piperidin-1-yl]-3-(2-chlorophenyl)propan-1-one
CID 124573392
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
(2R,3R)-2-methyl-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122115329
1-[2-(chloromethyl)azepan-1-yl]-2-phenoxyethanone
CID 116639088
1-[2-(chloromethyl)pyrrolidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 55187996
1-cyclohexyl-3-(2-methylphenyl)propan-1-one
CID 24725660
1-[2-(chloromethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 63395233
2-[(2S)-1-[2-(2-methylphenyl)acetyl]piperidin-2-yl]acetamide
CID 95293984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one (CID 116639223) is 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CCCCCC1CCl.
What is the InChIKey of 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is LJQZMVKPHDPFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO/c1-14-7-4-5-8-15(14)10-11-17(20)19-12-6-2-3-9-16(19)13-18/h4-5,7-8,16H,2-3,6,9-13H2,1H3.
What are the key properties of 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one?
1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 293.84 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 116639223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).