[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine

C15H22BrN3 — CID 114889665

IUPAC[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
SMILESNCc1cc(Br)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C15H22BrN3/c16-13-4-5-15(12(9-13)10-17)19-8-2-7-18-6-1-3-14(18)11-19/h4-5,9,14H,1-3,6-8,10-11,17H2
InChIKeyVTWSMCWRSXDILR-UHFFFAOYSA-N
MW324.27 g/mol
LogP2.58
Rot. Bonds2

About [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine

[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine (PubChem CID 114889665) has the molecular formula C15H22BrN3 and a molecular weight of 324.27 g/mol. Its IUPAC name is [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine.

Molecular Properties

Compound Name[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
PubChem CID114889665
Molecular FormulaC15H22BrN3
Molecular Weight324.27 g/mol
Exact Mass323.10
IUPAC Name[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine
SMILESNCc1cc(Br)ccc1N1CCCN2CCCC2C1
InChIInChI=1S/C15H22BrN3/c16-13-4-5-15(12(9-13)10-17)19-8-2-7-18-6-1-3-14(18)11-19/h4-5,9,14H,1-3,6-8,10-11,17H2
InChIKeyVTWSMCWRSXDILR-UHFFFAOYSA-N
XLogP2.58
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.27
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine 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

[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromophenyl]methanamine
CID 63150594
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromoaniline
CID 63150572
[5-bromo-2-(4-piperidin-1-ylpiperidin-1-yl)phenyl]methanamine
CID 114889518
2-(4-bromo-2-methylphenyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79939752
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-bromobenzaldehyde
CID 63150716
[5-chloro-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63171616
1-[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]ethanone
CID 82967298
[5-fluoro-2-(3-piperidin-1-ylpyrrolidin-1-yl)phenyl]methanamine
CID 63170949
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-methoxyphenyl]methanamine
CID 81299811
[4-bromo-2-(4-cyclopentylpiperazin-1-yl)phenyl]methanamine
CID 62368638
2-[(5-bromo-2-fluorophenyl)methyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49234241
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-5-bromobenzoic acid
CID 114895895

Frequently Asked Questions

What is the IUPAC name of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine?
The IUPAC name of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine (CID 114889665) is [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine.
What is the SMILES notation for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine?
The canonical SMILES for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine is NCc1cc(Br)ccc1N1CCCN2CCCC2C1.
What is the InChIKey of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine?
The InChIKey is VTWSMCWRSXDILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3/c16-13-4-5-15(12(9-13)10-17)19-8-2-7-18-6-1-3-14(18)11-19/h4-5,9,14H,1-3,6-8,10-11,17H2.
What are the key properties of [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine?
[2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine has a molecular weight of 324.27 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-bromophenyl]methanamine is sourced from PubChem (CID 114889665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).