1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone

C10H19BrN2O2 — CID 112561492

IUPAC1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(O)CBr)CC1
InChIInChI=1S/C10H19BrN2O2/c1-9(14)13-4-2-3-12(5-6-13)8-10(15)7-11/h10,15H,2-8H2,1H3
InChIKeyWUEYXYJGGMCUHO-UHFFFAOYSA-N
MW279.18 g/mol
LogP0.30
Rot. Bonds3

About 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone

1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 112561492) has the molecular formula C10H19BrN2O2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
PubChem CID112561492
Molecular FormulaC10H19BrN2O2
Molecular Weight279.18 g/mol
Exact Mass278.06
IUPAC Name1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(CC(O)CBr)CC1
InChIInChI=1S/C10H19BrN2O2/c1-9(14)13-4-2-3-12(5-6-13)8-10(15)7-11/h10,15H,2-8H2,1H3
InChIKeyWUEYXYJGGMCUHO-UHFFFAOYSA-N
XLogP0.30
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2R)-2-hydroxy-3-propan-2-yloxypropyl]-1,4-diazepan-1-yl]ethanone
CID 95357999
1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone
CID 64996028
1-[4-(3-hydroxy-2-methylpropyl)-1,4-diazepan-1-yl]ethanone
CID 115872589
1-[4-(2,2-dimethoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 66221900
1-[4-[(2S)-2-(4-bromophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 95285863
1-[4-(9-bromononyl)-1,4-diazepan-1-yl]ethanone
CID 105343708
1-[4-(2-hydroxy-3-phenylmethoxypropyl)-1,4-diazepan-1-yl]ethanone
CID 17471466
1-(azetidin-1-yl)ethanone
CID 14061673
1-[4-[[1-(bromomethyl)cycloheptyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 65009984
1-(5-ethyl-1,5-diazocan-1-yl)ethanone
CID 89081102
1-[4-[[2-[(2S)-2-hydroxy-3-piperidin-1-ylpropoxy]phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 97285514
1-[4-[2-(2-aminophenyl)-2-hydroxyethyl]-1,4-diazepan-1-yl]ethanone
CID 62266489

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone (CID 112561492) is 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(CC(O)CBr)CC1.
What is the InChIKey of 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is WUEYXYJGGMCUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BrN2O2/c1-9(14)13-4-2-3-12(5-6-13)8-10(15)7-11/h10,15H,2-8H2,1H3.
What are the key properties of 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 279.18 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromo-2-hydroxypropyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 112561492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).