2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane

C15H21Cl2N — CID 106869918

IUPAC2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane
SMILESCc1ccc(CN2CCCCCC2CCl)c(Cl)c1
InChIInChI=1S/C15H21Cl2N/c1-12-6-7-13(15(17)9-12)11-18-8-4-2-3-5-14(18)10-16/h6-7,9,14H,2-5,8,10-11H2,1H3
InChIKeyRBWWBZZGDPTRRI-UHFFFAOYSA-N
MW286.25 g/mol
LogP4.63
Rot. Bonds3

About 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane

2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane (PubChem CID 106869918) has the molecular formula C15H21Cl2N and a molecular weight of 286.25 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane
PubChem CID106869918
Molecular FormulaC15H21Cl2N
Molecular Weight286.25 g/mol
Exact Mass285.11
IUPAC Name2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane
SMILESCc1ccc(CN2CCCCCC2CCl)c(Cl)c1
InChIInChI=1S/C15H21Cl2N/c1-12-6-7-13(15(17)9-12)11-18-8-4-2-3-5-14(18)10-16/h6-7,9,14H,2-5,8,10-11H2,1H3
InChIKeyRBWWBZZGDPTRRI-UHFFFAOYSA-N
XLogP4.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromoethyl)-1-[(2-chloro-4-methylphenyl)methyl]piperidine
CID 106869853
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
1-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-2-yl]ethanamine
CID 106865562
1-[(2-chloro-5-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 102620248
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
CID 116637812
2-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-2-yl]cyclopentan-1-one
CID 106863580
N-[(2-chloro-4-methylphenyl)methyl]-1-(1-methylpiperidin-2-yl)methanamine
CID 106862534
2-(chloromethyl)-1-[(2,5-dichlorophenyl)methyl]pyrrolidine
CID 65318647
[1-[(2,5-dimethylphenyl)methyl]azepan-2-yl]methanol
CID 116637472
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]piperidine
CID 63386616
2-(chloromethyl)-1-[(2-methylphenyl)methyl]pyrrolidine
CID 63387327
2-[1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 106863575

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane?
The IUPAC name of 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane (CID 106869918) is 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane.
What is the SMILES notation for 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane?
The canonical SMILES for 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane is Cc1ccc(CN2CCCCCC2CCl)c(Cl)c1.
What is the InChIKey of 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane?
The InChIKey is RBWWBZZGDPTRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2N/c1-12-6-7-13(15(17)9-12)11-18-8-4-2-3-5-14(18)10-16/h6-7,9,14H,2-5,8,10-11H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane?
2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane has a molecular weight of 286.25 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane is sourced from PubChem (CID 106869918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).