1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane

C14H19Cl2N — CID 114846684

IUPAC1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane
SMILESCC1CCCN(c2ccc(Cl)cc2CCl)CC1
InChIInChI=1S/C14H19Cl2N/c1-11-3-2-7-17(8-6-11)14-5-4-13(16)9-12(14)10-15/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyGEUHKPWJDNOGPF-UHFFFAOYSA-N
MW272.22 g/mol
LogP4.71
Rot. Bonds2

About 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane

1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane (PubChem CID 114846684) has the molecular formula C14H19Cl2N and a molecular weight of 272.22 g/mol. Its IUPAC name is 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane.

Molecular Properties

Compound Name1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane
PubChem CID114846684
Molecular FormulaC14H19Cl2N
Molecular Weight272.22 g/mol
Exact Mass271.09
IUPAC Name1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane
SMILESCC1CCCN(c2ccc(Cl)cc2CCl)CC1
InChIInChI=1S/C14H19Cl2N/c1-11-3-2-7-17(8-6-11)14-5-4-13(16)9-12(14)10-15/h4-5,9,11H,2-3,6-8,10H2,1H3
InChIKeyGEUHKPWJDNOGPF-UHFFFAOYSA-N
XLogP4.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane 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-[4-chloro-2-(chloromethyl)phenyl]-3-methylpyrrolidine
CID 114846443
N-[[5-chloro-2-(4-methylazepan-1-yl)phenyl]methyl]cyclopropanamine
CID 114851315
1-[4-chloro-2-(chloromethyl)phenyl]-4-methoxypiperidine
CID 114846387
N-[[5-chloro-2-(4-methylpiperidin-1-yl)phenyl]methyl]propan-2-amine
CID 114847203
[5-chloro-2-(3-methylpiperidin-1-yl)phenyl]methanamine
CID 10586057
4-[4-chloro-2-(chloromethyl)phenyl]-2,6-dimethylthiomorpholine
CID 114846712
4-[4-chloro-2-(chloromethyl)phenyl]-1,2,6-trimethylpiperazine
CID 114846844
1-[4-chloro-2-(chloromethyl)phenyl]-2-methylazepane
CID 114846714
1-[5-chloro-4-(chloromethyl)-2-pyridinyl]-4-methylazepane
CID 114921058
1-[3-chloro-4-(4-methylazepan-1-yl)phenyl]-N-methylmethanamine
CID 81149690
1-[5-chloro-2-(4-ethylazepan-1-yl)phenyl]-N-methylmethanamine
CID 114851678
1-[2-(chloromethyl)-4-nitrophenyl]-3-methylpiperidine
CID 43122181

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane?
The IUPAC name of 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane (CID 114846684) is 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane.
What is the SMILES notation for 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane?
The canonical SMILES for 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane is CC1CCCN(c2ccc(Cl)cc2CCl)CC1.
What is the InChIKey of 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane?
The InChIKey is GEUHKPWJDNOGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N/c1-11-3-2-7-17(8-6-11)14-5-4-13(16)9-12(14)10-15/h4-5,9,11H,2-3,6-8,10H2,1H3.
What are the key properties of 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane?
1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane has a molecular weight of 272.22 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(chloromethyl)phenyl]-4-methylazepane is sourced from PubChem (CID 114846684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).