3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride

C14H20BrClN2O — CID 119417749

IUPAC3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1Br)N1CCCNCC1
InChIInChI=1S/C14H19BrN2O.ClH/c15-13-5-2-1-4-12(13)6-7-14(18)17-10-3-8-16-9-11-17;/h1-2,4-5,16H,3,6-11H2;1H
InChIKeyAIUHTLPUGKHPGB-UHFFFAOYSA-N
MW347.68 g/mol
LogP2.63
Rot. Bonds3

About 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride

3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride (PubChem CID 119417749) has the molecular formula C14H20BrClN2O and a molecular weight of 347.68 g/mol. Its IUPAC name is 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
PubChem CID119417749
Molecular FormulaC14H20BrClN2O
Molecular Weight347.68 g/mol
Exact Mass346.04
IUPAC Name3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride
SMILESCl.O=C(CCc1ccccc1Br)N1CCCNCC1
InChIInChI=1S/C14H19BrN2O.ClH/c15-13-5-2-1-4-12(13)6-7-14(18)17-10-3-8-16-9-11-17;/h1-2,4-5,16H,3,6-11H2;1H
InChIKeyAIUHTLPUGKHPGB-UHFFFAOYSA-N
XLogP2.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.68
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride 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

1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
3-(2-hydroxyphenyl)-1-piperazin-1-ylpropan-1-one;methane
CID 143559381
3-[(2-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one
CID 62543752
2-(4-bromophenyl)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416494
3-(2-bromophenyl)-1-[(3R,5S)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 124590235
3-(2-bromophenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
CID 71940123
1-(3-aminopiperidin-1-yl)-3-(2-bromophenyl)propan-1-one
CID 115277240
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
(2-bromophenyl)-(1,4-diazepan-1-yl)methanone
CID 16771837
1-(1,4-diazepan-1-yl)-3-(2,6-difluorophenyl)propan-1-one
CID 83925366
3-(2-bromophenyl)-1-[(3R)-3-(methylamino)piperidin-1-yl]propan-1-one
CID 124575658
2-[[(4S)-1-[3-(2-bromophenyl)propanoyl]azepan-4-yl]-methylamino]acetic acid
CID 129399201

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride?
The IUPAC name of 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride (CID 119417749) is 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride.
What is the SMILES notation for 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride?
The canonical SMILES for 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride is Cl.O=C(CCc1ccccc1Br)N1CCCNCC1.
What is the InChIKey of 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride?
The InChIKey is AIUHTLPUGKHPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O.ClH/c15-13-5-2-1-4-12(13)6-7-14(18)17-10-3-8-16-9-11-17;/h1-2,4-5,16H,3,6-11H2;1H.
What are the key properties of 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride?
3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride has a molecular weight of 347.68 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-1-(1,4-diazepan-1-yl)propan-1-one;hydrochloride is sourced from PubChem (CID 119417749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).