2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one

C14H19BrN2O2 — CID 119418410

IUPAC2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCCNCC1
InChIInChI=1S/C14H19BrN2O2/c1-11(19-13-5-3-12(15)4-6-13)14(18)17-9-2-7-16-8-10-17/h3-6,11,16H,2,7-10H2,1H3
InChIKeyVFXJBPRCPNFDIM-UHFFFAOYSA-N
MW327.22 g/mol
LogP2.04
Rot. Bonds3

About 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one

2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one (PubChem CID 119418410) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
PubChem CID119418410
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCCNCC1
InChIInChI=1S/C14H19BrN2O2/c1-11(19-13-5-3-12(15)4-6-13)14(18)17-9-2-7-16-8-10-17/h3-6,11,16H,2,7-10H2,1H3
InChIKeyVFXJBPRCPNFDIM-UHFFFAOYSA-N
XLogP2.04
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one 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)-2-phenoxypropan-1-one;hydrochloride
CID 119418324
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
2-(3-bromo-4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 83235034
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
2-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24695297
2-[4-(2-hydroxyethyl)phenoxy]-1-piperazin-1-ylpropan-1-one
CID 107708897
2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 107724467
(2R)-2-(6-bromonaphthalen-2-yl)oxy-1-piperidin-1-ylpropan-1-one
CID 7916276
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)propan-1-one
CID 80707640
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 115402268
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one (CID 119418410) is 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one is CC(Oc1ccc(Br)cc1)C(=O)N1CCCNCC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one?
The InChIKey is VFXJBPRCPNFDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-11(19-13-5-3-12(15)4-6-13)14(18)17-9-2-7-16-8-10-17/h3-6,11,16H,2,7-10H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one?
2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one has a molecular weight of 327.22 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 2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 119418410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).