1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone

C15H21BrN2O2 — CID 95285863

IUPAC1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C[C@@H](O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-12(19)18-8-2-7-17(9-10-18)11-15(20)13-3-5-14(16)6-4-13/h3-6,15,20H,2,7-11H2,1H3/t15-/m1/s1
InChIKeyXQVFDMXSDWNIRA-OAHLLOKOSA-N
MW341.25 g/mol
LogP2.04
Rot. Bonds3

About 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone

1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 95285863) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
PubChem CID95285863
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(C[C@@H](O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-12(19)18-8-2-7-17(9-10-18)11-15(20)13-3-5-14(16)6-4-13/h3-6,15,20H,2,7-11H2,1H3/t15-/m1/s1
InChIKeyXQVFDMXSDWNIRA-OAHLLOKOSA-N
XLogP2.04
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-2-pyrrolidin-1-ylethanol
CID 66874094
1-[4-[2-(3-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 110885594
(2S)-1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-2-ol
CID 95610546
4-[2-(4-chlorophenyl)-2-hydroxyethyl]-1,4-diazepane-1-carboxamide
CID 111116518
1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 62266489
1-(4-bromophenyl)-2-(4-cyclopropylpiperazin-1-yl)ethanol
CID 110935931
1-[4-[2-(3,5-dimethylphenyl)-2-hydroxyethyl]piperazin-1-yl]ethanone
CID 111476069
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
CID 112561492
2-(4-ethyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)ethanol
CID 111476786
(1S)-2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
CID 28746869
1-[4-[2-(4-fluorophenyl)-2-hydroxyethyl]piperazin-1-yl]propan-1-one
CID 110922561
2-(aziridin-1-yl)-1-(4-methylphenyl)ethanol
CID 82125221

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone (CID 95285863) is 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(C[C@@H](O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is XQVFDMXSDWNIRA-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-12(19)18-8-2-7-17(9-10-18)11-15(20)13-3-5-14(16)6-4-13/h3-6,15,20H,2,7-11H2,1H3/t15-/m1/s1.
What are the key properties of 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 341.25 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95285863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).