2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

C13H23BrN2O2 — CID 114014436

IUPAC2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Br)C(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C13H23BrN2O2/c1-11(14)13(17)16-6-3-5-15(7-8-16)10-12-4-2-9-18-12/h11-12H,2-10H2,1H3
InChIKeyODLXSHWESKUKDM-UHFFFAOYSA-N
MW319.24 g/mol
LogP1.48
Rot. Bonds3

About 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 114014436) has the molecular formula C13H23BrN2O2 and a molecular weight of 319.24 g/mol. Its IUPAC name is 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID114014436
Molecular FormulaC13H23BrN2O2
Molecular Weight319.24 g/mol
Exact Mass318.09
IUPAC Name2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCC(Br)C(=O)N1CCCN(CC2CCCO2)CC1
InChIInChI=1S/C13H23BrN2O2/c1-11(14)13(17)16-6-3-5-15(7-8-16)10-12-4-2-9-18-12/h11-12H,2-10H2,1H3
InChIKeyODLXSHWESKUKDM-UHFFFAOYSA-N
XLogP1.48
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869581
(2S)-2-methyl-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]butan-1-one
CID 94811730
(2R)-2-amino-3,3-dimethyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]butan-1-one
CID 103929357
1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 23402911
(2S,3S)-2-amino-3-methyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 61164059
2-amino-2-cyclopropyl-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
CID 60963202
2,2,2-trifluoro-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 63198975
N-butan-2-yl-4-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113104298
2-(cyclopropylmethylamino)-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 60963080
2-(methylamino)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869583
(2S)-2-amino-4-methylsulfanyl-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]butan-1-one
CID 61163866
2-amino-N-[2-oxo-2-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]ethyl]acetamide
CID 60963316

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one (CID 114014436) is 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is CC(Br)C(=O)N1CCCN(CC2CCCO2)CC1.
What is the InChIKey of 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is ODLXSHWESKUKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O2/c1-11(14)13(17)16-6-3-5-15(7-8-16)10-12-4-2-9-18-12/h11-12H,2-10H2,1H3.
What are the key properties of 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one?
2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 319.24 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(oxolan-2-ylmethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 114014436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).