3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine

C17H21N3 — CID 141165490

IUPAC3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine
SMILESNc1cccc(Cc2ccc(N3CCCC3)cc2)c1N
InChIInChI=1S/C17H21N3/c18-16-5-3-4-14(17(16)19)12-13-6-8-15(9-7-13)20-10-1-2-11-20/h3-9H,1-2,10-12,18-19H2
InChIKeyNRRQBQMGCWLJCL-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.04
Rot. Bonds3

About 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine

3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine (PubChem CID 141165490) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine
PubChem CID141165490
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC Name3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine
SMILESNc1cccc(Cc2ccc(N3CCCC3)cc2)c1N
InChIInChI=1S/C17H21N3/c18-16-5-3-4-14(17(16)19)12-13-6-8-15(9-7-13)20-10-1-2-11-20/h3-9H,1-2,10-12,18-19H2
InChIKeyNRRQBQMGCWLJCL-UHFFFAOYSA-N
XLogP3.04
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-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-[4-[(2-chlorophenyl)methyl]phenyl]pyrrolidine
CID 141287996
2-[[4-[(2-aminophenyl)methyl]phenyl]methyl]aniline
CID 142730612
1-[(4-piperidin-1-ylphenyl)methyl]cyclopropan-1-amine
CID 117333067
2-(2-aminophenyl)-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 28712679
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
(4-pyrrolidin-1-ylphenyl)methylhydrazine
CID 22728051
3-(aminomethyl)-2-piperidin-1-ylaniline
CID 70587654
1-(4-benzyl-3-pyrrolidin-1-ylphenyl)azepane
CID 132507464
4-(azepan-1-yl)aniline;dihydrochloride
CID 16640674
4-(azepan-1-yl)aniline;hydrochloride
CID 6603137
3-[4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]phenyl]prop-1-en-2-amine
CID 118185239
3-[4-(azepan-1-yl)phenyl]propan-1-amine
CID 28806979

Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine (CID 141165490) is 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine is Nc1cccc(Cc2ccc(N3CCCC3)cc2)c1N.
What is the InChIKey of 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is NRRQBQMGCWLJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c18-16-5-3-4-14(17(16)19)12-13-6-8-15(9-7-13)20-10-1-2-11-20/h3-9H,1-2,10-12,18-19H2.
What are the key properties of 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine?
3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 267.38 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyrrolidin-1-ylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 141165490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).