(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone

C13H17BrN2O — CID 79181385

IUPAC(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(N)c(Br)c2)CC1C
InChIInChI=1S/C13H17BrN2O/c1-8-6-16(7-9(8)2)13(17)10-3-4-12(15)11(14)5-10/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyGFYYFLPGLOERLF-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.76
Rot. Bonds1

About (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone

(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone (PubChem CID 79181385) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
PubChem CID79181385
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
SMILESCC1CN(C(=O)c2ccc(N)c(Br)c2)CC1C
InChIInChI=1S/C13H17BrN2O/c1-8-6-16(7-9(8)2)13(17)10-3-4-12(15)11(14)5-10/h3-5,8-9H,6-7,15H2,1-2H3
InChIKeyGFYYFLPGLOERLF-UHFFFAOYSA-N
XLogP2.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone 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

(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220786
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
(4-amino-3-bromophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835796
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
(3S,4S)-1-(3-bromo-4-chlorobenzoyl)-4-methylpyrrolidine-3-carboxamide
CID 128984101
(4-amino-3-bromophenyl)-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]methanone
CID 114776793
(3-amino-4-bromophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103530150
(3-bromo-4-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 113354405
(4-amino-3-bromophenyl)-(3-hydroxy-3-propylazetidin-1-yl)methanone
CID 107219981
(4-amino-3-hydroxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 113228287
(4-amino-3-bromophenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 114460020

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone (CID 79181385) is (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone is CC1CN(C(=O)c2ccc(N)c(Br)c2)CC1C.
What is the InChIKey of (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
The InChIKey is GFYYFLPGLOERLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c1-8-6-16(7-9(8)2)13(17)10-3-4-12(15)11(14)5-10/h3-5,8-9H,6-7,15H2,1-2H3.
What are the key properties of (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone?
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone has a molecular weight of 297.20 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 79181385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).