4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile

C17H18BrN3 — CID 82788895

IUPAC4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
SMILESCCCN(Cc1ccccc1N)c1ccc(C#N)cc1Br
InChIInChI=1S/C17H18BrN3/c1-2-9-21(12-14-5-3-4-6-16(14)20)17-8-7-13(11-19)10-15(17)18/h3-8,10H,2,9,12,20H2,1H3
InChIKeyRQYVEMKDDMFHSF-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.32
Rot. Bonds5

About 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile

4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile (PubChem CID 82788895) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
PubChem CID82788895
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile
SMILESCCCN(Cc1ccccc1N)c1ccc(C#N)cc1Br
InChIInChI=1S/C17H18BrN3/c1-2-9-21(12-14-5-3-4-6-16(14)20)17-8-7-13(11-19)10-15(17)18/h3-8,10H,2,9,12,20H2,1H3
InChIKeyRQYVEMKDDMFHSF-UHFFFAOYSA-N
XLogP4.32
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
2-[(2-aminophenyl)methyl-propylamino]pyridine-4-carbonitrile
CID 60877236
2-[(2-aminophenyl)methyl-propylamino]-5-chlorobenzonitrile
CID 62493361
3-bromo-4-[prop-2-enyl(propyl)amino]benzonitrile
CID 82798048
3-bromo-4-[propyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 82797615
4-[(3-amino-2,2-dimethylpropyl)-propylamino]-3-bromobenzonitrile
CID 82808752
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
3-bromo-4-[ethyl(furan-2-ylmethyl)amino]benzonitrile
CID 82796951
2-(2-bromo-4-cyano-N-propylanilino)-N-methylacetamide
CID 82797275
2-[(2-aminophenyl)methyl-propylamino]-6-fluorobenzonitrile
CID 60877231
2-[(2-aminophenyl)methyl-ethylamino]-5-bromobenzonitrile
CID 114895090
3-bromo-4-[butyl(methyl)amino]benzonitrile
CID 82796941

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile?
The IUPAC name of 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile (CID 82788895) is 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile.
What is the SMILES notation for 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile?
The canonical SMILES for 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile is CCCN(Cc1ccccc1N)c1ccc(C#N)cc1Br.
What is the InChIKey of 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile?
The InChIKey is RQYVEMKDDMFHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-2-9-21(12-14-5-3-4-6-16(14)20)17-8-7-13(11-19)10-15(17)18/h3-8,10H,2,9,12,20H2,1H3.
What are the key properties of 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile?
4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile has a molecular weight of 344.26 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl-propylamino]-3-bromobenzonitrile is sourced from PubChem (CID 82788895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).