1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone

C14H20BrN3O — CID 114879594

IUPAC1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cccc(Br)c2CN)CC1
InChIInChI=1S/C14H20BrN3O/c1-11(19)17-6-3-7-18(9-8-17)14-5-2-4-13(15)12(14)10-16/h2,4-5H,3,6-10,16H2,1H3
InChIKeyFZNKZJPBSFARTG-UHFFFAOYSA-N
MW326.24 g/mol
LogP1.97
Rot. Bonds2

About 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 114879594) has the molecular formula C14H20BrN3O and a molecular weight of 326.24 g/mol. Its IUPAC name is 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone
PubChem CID114879594
Molecular FormulaC14H20BrN3O
Molecular Weight326.24 g/mol
Exact Mass325.08
IUPAC Name1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cccc(Br)c2CN)CC1
InChIInChI=1S/C14H20BrN3O/c1-11(19)17-6-3-7-18(9-8-17)14-5-2-4-13(15)12(14)10-16/h2,4-5H,3,6-10,16H2,1H3
InChIKeyFZNKZJPBSFARTG-UHFFFAOYSA-N
XLogP1.97
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.24
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(aminomethyl)-3-fluorophenyl]piperazin-1-yl]ethanone
CID 79516677
1-[2-(aminomethyl)-3-bromophenyl]piperidin-4-ol
CID 114879416
3-(2-bromo-6-pyrrolidin-1-ylphenyl)propanoic acid
CID 117114900
4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-2-one
CID 114879712
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
[2-bromo-6-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanamine
CID 114879434
1-[2-(aminomethyl)-3-bromophenyl]-3-methylpiperidin-4-ol
CID 114879806
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
[2-bromo-6-(2,2,6,6-tetramethylmorpholin-4-yl)phenyl]methanamine
CID 102742897
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
1-[4-[(3-bromo-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 82986155
2-(4-acetylpiperazin-1-yl)benzenesulfonamide
CID 166232580

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone (CID 114879594) is 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cccc(Br)c2CN)CC1.
What is the InChIKey of 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is FZNKZJPBSFARTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O/c1-11(19)17-6-3-7-18(9-8-17)14-5-2-4-13(15)12(14)10-16/h2,4-5H,3,6-10,16H2,1H3.
What are the key properties of 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 326.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(aminomethyl)-3-bromophenyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 114879594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).