2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane

C16H24ClNO2 — CID 116638601

IUPAC2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2CCl)cc1OC
InChIInChI=1S/C16H24ClNO2/c1-19-15-8-7-13(10-16(15)20-2)12-18-9-5-3-4-6-14(18)11-17/h7-8,10,14H,3-6,9,11-12H2,1-2H3
InChIKeyVNDNDICLHDPZBA-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.69
Rot. Bonds5

About 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane

2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane (PubChem CID 116638601) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
PubChem CID116638601
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC Name2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2CCl)cc1OC
InChIInChI=1S/C16H24ClNO2/c1-19-15-8-7-13(10-16(15)20-2)12-18-9-5-3-4-6-14(18)11-17/h7-8,10,14H,3-6,9,11-12H2,1-2H3
InChIKeyVNDNDICLHDPZBA-UHFFFAOYSA-N
XLogP3.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 40542884
4-[[(2S)-1-[(3,4-dimethoxyphenyl)methyl]piperidin-2-yl]methyl]morpholine
CID 97158896
2-(chloromethyl)-1-[(3-methoxyphenyl)methyl]piperidine
CID 63386922
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978
2-(chloromethyl)-1-[(4-chlorophenyl)methyl]piperidine
CID 63386616
4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
CID 106788955
[1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]azepan-2-yl]methanol
CID 116634306
1-[(4-bromophenyl)methyl]-2-(chloromethyl)piperidine
CID 63386874
1-[(3-bromo-4-fluorophenyl)methyl]-2-(chloromethyl)azepane
CID 116638678
2-(chloromethyl)-1-[(4-propan-2-ylphenyl)methyl]piperidine
CID 55182780
(2S)-1-[(3-fluoro-4-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)piperidine
CID 99951624
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane?
The IUPAC name of 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane (CID 116638601) is 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane.
What is the SMILES notation for 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane?
The canonical SMILES for 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane is COc1ccc(CN2CCCCCC2CCl)cc1OC.
What is the InChIKey of 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane?
The InChIKey is VNDNDICLHDPZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-19-15-8-7-13(10-16(15)20-2)12-18-9-5-3-4-6-14(18)11-17/h7-8,10,14H,3-6,9,11-12H2,1-2H3.
What are the key properties of 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane?
2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane has a molecular weight of 297.83 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane is sourced from PubChem (CID 116638601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).