1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine

C17H20BrN3 — CID 130558138

IUPAC1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine
SMILESNc1ccc(NC2CCN(Cc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C17H20BrN3/c18-16-10-14(19)6-7-17(16)20-15-8-9-21(12-15)11-13-4-2-1-3-5-13/h1-7,10,15,20H,8-9,11-12,19H2
InChIKeyGRPYYOFAGRAGCX-UHFFFAOYSA-N
MW346.27 g/mol
LogP3.72
Rot. Bonds4

About 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine

1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine (PubChem CID 130558138) has the molecular formula C17H20BrN3 and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine
PubChem CID130558138
Molecular FormulaC17H20BrN3
Molecular Weight346.27 g/mol
Exact Mass345.08
IUPAC Name1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine
SMILESNc1ccc(NC2CCN(Cc3ccccc3)C2)c(Br)c1
InChIInChI=1S/C17H20BrN3/c18-16-10-14(19)6-7-17(16)20-15-8-9-21(12-15)11-13-4-2-1-3-5-13/h1-7,10,15,20H,8-9,11-12,19H2
InChIKeyGRPYYOFAGRAGCX-UHFFFAOYSA-N
XLogP3.72
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine 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-benzyl-N-(4-bromonaphthalen-1-yl)pyrrolidin-3-amine
CID 113384475
1-benzyl-N-(2-chloro-4-fluorophenyl)pyrrolidin-3-amine
CID 43150727
4-(1-benzylpyrrolidin-3-yl)oxy-3-bromoaniline
CID 62916334
1-benzyl-N-(3,5-dimethylphenyl)pyrrolidin-3-amine
CID 43150672
1-benzyl-N-(3-bromo-4-fluorophenyl)pyrrolidin-3-amine
CID 104776249
1-benzyl-N-(2,6-dichlorophenyl)pyrrolidin-3-amine
CID 65469717
2-N-(1-benzylpyrrolidin-3-yl)-3-chloropyridine-2,5-diamine
CID 130558164
N-(1-benzylpiperidin-3-yl)-3-bromopyridin-4-amine
CID 104777098
4-N-(1-benzylpyrrolidin-3-yl)-2-methylpyrimidine-4,6-diamine
CID 130559123
1-N-(1-benzylpiperidin-4-yl)-4-fluorobenzene-1,2-diamine
CID 21193065
(3S)-1-benzyl-N-(3-fluorophenyl)pyrrolidin-3-amine
CID 29080908
4-amino-N-(1-benzylpyrrolidin-3-yl)benzamide
CID 21330045

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine?
The IUPAC name of 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine (CID 130558138) is 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine.
What is the SMILES notation for 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine?
The canonical SMILES for 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine is Nc1ccc(NC2CCN(Cc3ccccc3)C2)c(Br)c1.
What is the InChIKey of 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine?
The InChIKey is GRPYYOFAGRAGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3/c18-16-10-14(19)6-7-17(16)20-15-8-9-21(12-15)11-13-4-2-1-3-5-13/h1-7,10,15,20H,8-9,11-12,19H2.
What are the key properties of 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine?
1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine has a molecular weight of 346.27 g/mol, XLogP of 3.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-benzylpyrrolidin-3-yl)-2-bromobenzene-1,4-diamine is sourced from PubChem (CID 130558138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).