2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol

C14H19Cl2NO — CID 71718185

IUPAC2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol
SMILESOCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIInChI=1S/C14H19Cl2NO/c15-12-4-3-11(9-13(12)16)14(6-8-18)5-1-2-7-17-10-14/h3-4,9,17-18H,1-2,5-8,10H2/t14-/m1/s1
InChIKeyXXTLAOZBJDRYIU-CQSZACIVSA-N
MW288.22 g/mol
LogP3.39
Rot. Bonds3

About 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol

2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol (PubChem CID 71718185) has the molecular formula C14H19Cl2NO and a molecular weight of 288.22 g/mol. Its IUPAC name is 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol.

Molecular Properties

Compound Name2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol
PubChem CID71718185
Molecular FormulaC14H19Cl2NO
Molecular Weight288.22 g/mol
Exact Mass287.08
IUPAC Name2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol
SMILESOCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIInChI=1S/C14H19Cl2NO/c15-12-4-3-11(9-13(12)16)14(6-8-18)5-1-2-7-17-10-14/h3-4,9,17-18H,1-2,5-8,10H2/t14-/m1/s1
InChIKeyXXTLAOZBJDRYIU-CQSZACIVSA-N
XLogP3.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.22
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol?
The IUPAC name of 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol (CID 71718185) is 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol.
What is the SMILES notation for 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol?
The canonical SMILES for 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol is OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1.
What is the InChIKey of 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol?
The InChIKey is XXTLAOZBJDRYIU-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19Cl2NO/c15-12-4-3-11(9-13(12)16)14(6-8-18)5-1-2-7-17-10-14/h3-4,9,17-18H,1-2,5-8,10H2/t14-/m1/s1.
What are the key properties of 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol?
2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol has a molecular weight of 288.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(3,4-dichlorophenyl)azepan-3-yl]ethanol is sourced from PubChem (CID 71718185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).