[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol

C14H19Cl2NO — CID 116637812

IUPAC[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO/c15-12-6-5-11(14(16)8-12)9-17-7-3-1-2-4-13(17)10-18/h5-6,8,13,18H,1-4,7,9-10H2
InChIKeyKTQSMVCYJMWKIT-UHFFFAOYSA-N
MW288.22 g/mol
LogP3.73
Rot. Bonds3

About [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol

[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol (PubChem CID 116637812) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
PubChem CID116637812
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H19Cl2NO/c15-12-6-5-11(14(16)8-12)9-17-7-3-1-2-4-13(17)10-18/h5-6,8,13,18H,1-4,7,9-10H2
InChIKeyKTQSMVCYJMWKIT-UHFFFAOYSA-N
XLogP3.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol 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

[(2R)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanol
CID 86329631
[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 103881513
[1-[(2,5-dichlorophenyl)methyl]pyrrolidin-2-yl]methanol
CID 65321311
[(2R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 99960060
[(2S)-1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 66262013
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methyl]azepane
CID 116638390
[(2R)-1-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidin-2-yl]methanol
CID 62733109
2-(chloromethyl)-1-[(2-chloro-4-methylphenyl)methyl]azepane
CID 106869918
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
[1-[[4-(aminomethyl)-2-fluorophenyl]methyl]azepan-2-yl]methanol
CID 116634283
6-chloro-3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]chromen-4-one
CID 2845997
[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 86329767

Frequently Asked Questions

What is the IUPAC name of [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol?
The IUPAC name of [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol (CID 116637812) is [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol is OCC1CCCCCN1Cc1ccc(Cl)cc1Cl.
What is the InChIKey of [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol?
The InChIKey is KTQSMVCYJMWKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c15-12-6-5-11(14(16)8-12)9-17-7-3-1-2-4-13(17)10-18/h5-6,8,13,18H,1-4,7,9-10H2.
What are the key properties of [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol?
[1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol has a molecular weight of 288.22 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2,4-dichlorophenyl)methyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).