2-[3-(3-chlorophenyl)azepan-3-yl]ethanol

C14H20ClNO — CID 19418633

IUPAC2-[3-(3-chlorophenyl)azepan-3-yl]ethanol
SMILESOCCC1(c2cccc(Cl)c2)CCCCNC1
InChIInChI=1S/C14H20ClNO/c15-13-5-3-4-12(10-13)14(7-9-17)6-1-2-8-16-11-14/h3-5,10,16-17H,1-2,6-9,11H2
InChIKeyCWHXHNIAGHYNGQ-UHFFFAOYSA-N
MW253.77 g/mol
LogP2.73
Rot. Bonds3

About 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol

2-[3-(3-chlorophenyl)azepan-3-yl]ethanol (PubChem CID 19418633) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol.

Molecular Properties

Compound Name2-[3-(3-chlorophenyl)azepan-3-yl]ethanol
PubChem CID19418633
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name2-[3-(3-chlorophenyl)azepan-3-yl]ethanol
SMILESOCCC1(c2cccc(Cl)c2)CCCCNC1
InChIInChI=1S/C14H20ClNO/c15-13-5-3-4-12(10-13)14(7-9-17)6-1-2-8-16-11-14/h3-5,10,16-17H,1-2,6-9,11H2
InChIKeyCWHXHNIAGHYNGQ-UHFFFAOYSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S)-3-(3-fluorophenyl)piperidin-3-yl]ethanol
CID 46244139
3-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]propan-1-ol
CID 11119744
3-[3-(3,4-dimethylphenyl)piperidin-3-yl]propan-1-ol
CID 20829678
3-(3-chlorophenyl)-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)azetidine
CID 102902619
3-[(2-bromophenyl)methyl]-3-(3-chlorophenyl)azetidine
CID 79459620
3-(3-chlorophenyl)-3-[(3-methylphenyl)methyl]azetidine
CID 79460298
2-[(3R)-3-(1-benzofuran-2-yl)piperidin-3-yl]ethanol
CID 71541292
3-[(2-chloro-3-fluorophenyl)methyl]-3-(3-chlorophenyl)azetidine
CID 115984680
2-[[1-(3-chlorophenyl)cyclopentyl]methyl]-1,1,3,3-tetramethylguanidine
CID 111081095
3-(3-chlorophenyl)-3-[(2,5-difluorophenyl)methyl]azetidine
CID 79460198
2-(3-chlorophenyl)-2-ethylpiperidine
CID 115058675
3-[2-(3-bromophenoxy)ethyl]-3-(3-chlorophenyl)azetidine
CID 79459725

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol?
The IUPAC name of 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol (CID 19418633) is 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol.
What is the SMILES notation for 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol?
The canonical SMILES for 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol is OCCC1(c2cccc(Cl)c2)CCCCNC1.
What is the InChIKey of 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol?
The InChIKey is CWHXHNIAGHYNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c15-13-5-3-4-12(10-13)14(7-9-17)6-1-2-8-16-11-14/h3-5,10,16-17H,1-2,6-9,11H2.
What are the key properties of 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol?
2-[3-(3-chlorophenyl)azepan-3-yl]ethanol has a molecular weight of 253.77 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-chlorophenyl)azepan-3-yl]ethanol is sourced from PubChem (CID 19418633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).