2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol

C14H19BrClNO — CID 82780210

IUPAC2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol
SMILESOC(CC1CCCCCN1)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H19BrClNO/c15-10-5-6-12(13(16)8-10)14(18)9-11-4-2-1-3-7-17-11/h5-6,8,11,14,17-18H,1-4,7,9H2
InChIKeyVIXUWQAXFPHYTO-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.06
Rot. Bonds3

About 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol

2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol (PubChem CID 82780210) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol.

Molecular Properties

Compound Name2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol
PubChem CID82780210
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol
SMILESOC(CC1CCCCCN1)c1ccc(Br)cc1Cl
InChIInChI=1S/C14H19BrClNO/c15-10-5-6-12(13(16)8-10)14(18)9-11-4-2-1-3-7-17-11/h5-6,8,11,14,17-18H,1-4,7,9H2
InChIKeyVIXUWQAXFPHYTO-UHFFFAOYSA-N
XLogP4.06
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-chlorophenyl)-2-(6-methylpiperidin-2-yl)ethanol
CID 116685604
2-(azocan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanone
CID 114239637
2-(azocan-2-yl)-1-(4-chlorophenyl)ethanol
CID 114239649
2-[2-(4-bromo-2-chlorophenyl)ethyl]piperidine
CID 104703723
1-(3-bromophenyl)-2-pyrrolidin-2-ylethanol
CID 79560834
2-piperidin-2-yl-1-(2,3,6-trichlorophenanthren-9-yl)ethanol
CID 90668908
1-(1,3-dichlorophenanthren-9-yl)-2-piperidin-2-ylethanol
CID 90668901
1-(2,5-dimethylphenyl)-2-piperidin-2-ylethanol
CID 79560663
1-(3-chlorophenyl)-2-piperidin-2-ylethanol
CID 79559914
(1S)-2-[(2R)-azepan-2-yl]-1-phenylethanol
CID 95788131
(1R)-2-[(2R)-azepan-2-yl]-1-phenylethanol
CID 95788130
1-(4-bromo-2-chlorophenyl)-N-(cyclopropylmethyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106604340

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol?
The IUPAC name of 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol (CID 82780210) is 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol.
What is the SMILES notation for 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol?
The canonical SMILES for 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol is OC(CC1CCCCCN1)c1ccc(Br)cc1Cl.
What is the InChIKey of 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol?
The InChIKey is VIXUWQAXFPHYTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c15-10-5-6-12(13(16)8-10)14(18)9-11-4-2-1-3-7-17-11/h5-6,8,11,14,17-18H,1-4,7,9H2.
What are the key properties of 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol?
2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol has a molecular weight of 332.67 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-2-yl)-1-(4-bromo-2-chlorophenyl)ethanol is sourced from PubChem (CID 82780210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).