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

C17H18BrN3 — CID 107281139

IUPAC4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
SMILESCCCN(Cc1cccc(N)c1)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C17H18BrN3/c1-2-8-21(12-13-4-3-5-15(20)9-13)16-7-6-14(11-19)17(18)10-16/h3-7,9-10H,2,8,12,20H2,1H3
InChIKeyGZYOLZWSWXCQFT-UHFFFAOYSA-N
MW344.26 g/mol
LogP4.32
Rot. Bonds5

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

4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile (PubChem CID 107281139) has the molecular formula C17H18BrN3 and a molecular weight of 344.26 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
PubChem CID107281139
Molecular FormulaC17H18BrN3
Molecular Weight344.26 g/mol
Exact Mass343.07
IUPAC Name4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
SMILESCCCN(Cc1cccc(N)c1)c1ccc(C#N)c(Br)c1
InChIInChI=1S/C17H18BrN3/c1-2-8-21(12-13-4-3-5-15(20)9-13)16-7-6-14(11-19)17(18)10-16/h3-7,9-10H,2,8,12,20H2,1H3
InChIKeyGZYOLZWSWXCQFT-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

4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile
CID 81278698
4-[(3-aminophenyl)methyl-propylamino]benzamide
CID 60877204
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753
3-N-[(3-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 63230562
2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile
CID 63083830
3-[(3-amino-N-propylanilino)methyl]-2-fluorobenzonitrile
CID 107118550
2-(3-bromo-4-cyano-N-propylanilino)-N,N-dimethylacetamide
CID 107276141
2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile
CID 81300526
N-[(3-aminophenyl)methyl]-3-bromo-N-propylpyridin-4-amine
CID 104777664
N-[(3-aminophenyl)methyl]-5-bromo-4-methyl-N-propylpyridin-2-amine
CID 114869643
3-N-[(4-fluorophenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 55175554
2-bromo-4-[ethyl(prop-2-ynyl)amino]benzonitrile
CID 107276593

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile?
The IUPAC name of 4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile (CID 107281139) is 4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile.
What is the SMILES notation for 4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile?
The canonical SMILES for 4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile is CCCN(Cc1cccc(N)c1)c1ccc(C#N)c(Br)c1.
What is the InChIKey of 4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile?
The InChIKey is GZYOLZWSWXCQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3/c1-2-8-21(12-13-4-3-5-15(20)9-13)16-7-6-14(11-19)17(18)10-16/h3-7,9-10H,2,8,12,20H2,1H3.
What are the key properties of 4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile?
4-[(3-aminophenyl)methyl-propylamino]-2-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-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile is sourced from PubChem (CID 107281139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).