2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol

C13H18BrClN2O — CID 66155694

IUPAC2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol
SMILESOCC(c1cc(Cl)ccc1Br)N1CCCNCC1
InChIInChI=1S/C13H18BrClN2O/c14-12-3-2-10(15)8-11(12)13(9-18)17-6-1-4-16-5-7-17/h2-3,8,13,16,18H,1,4-7,9H2
InChIKeyYHGKJBROWFNGTN-UHFFFAOYSA-N
MW333.66 g/mol
LogP2.43
Rot. Bonds3

About 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol

2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol (PubChem CID 66155694) has the molecular formula C13H18BrClN2O and a molecular weight of 333.66 g/mol. Its IUPAC name is 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol.

Molecular Properties

Compound Name2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol
PubChem CID66155694
Molecular FormulaC13H18BrClN2O
Molecular Weight333.66 g/mol
Exact Mass332.03
IUPAC Name2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol
SMILESOCC(c1cc(Cl)ccc1Br)N1CCCNCC1
InChIInChI=1S/C13H18BrClN2O/c14-12-3-2-10(15)8-11(12)13(9-18)17-6-1-4-16-5-7-17/h2-3,8,13,16,18H,1,4-7,9H2
InChIKeyYHGKJBROWFNGTN-UHFFFAOYSA-N
XLogP2.43
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.66
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-chloro-2-fluorophenyl)-2-piperazin-1-ylethanol
CID 171174264
1-[(1S)-1-(2-bromo-5-chlorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163964
ethyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158234
methyl 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)acetate
CID 66158233
(2S)-2-(2-bromo-5-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183036
(2S)-2-(3,4-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183258
1-[(1R)-1-(2-bromo-5-chlorophenyl)ethyl]piperazine;dihydrochloride
CID 171289338
2-(5-chloro-2-fluorophenyl)-2-piperidin-1-ylethanol
CID 116860133
(4S)-4-(5-chloro-2-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174266
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181808
1-[(R)-(2-bromo-5-chlorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171289352

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol?
The IUPAC name of 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol (CID 66155694) is 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol.
What is the SMILES notation for 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol?
The canonical SMILES for 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol is OCC(c1cc(Cl)ccc1Br)N1CCCNCC1.
What is the InChIKey of 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol?
The InChIKey is YHGKJBROWFNGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClN2O/c14-12-3-2-10(15)8-11(12)13(9-18)17-6-1-4-16-5-7-17/h2-3,8,13,16,18H,1,4-7,9H2.
What are the key properties of 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol?
2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol has a molecular weight of 333.66 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chlorophenyl)-2-(1,4-diazepan-1-yl)ethanol is sourced from PubChem (CID 66155694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).