2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile

C15H14BrN3 — CID 104716504

IUPAC2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1N)c1cccc(Br)c1
InChIInChI=1S/C15H14BrN3/c1-10(11-4-2-6-13(16)8-11)19-14-7-3-5-12(9-17)15(14)18/h2-8,10,19H,18H2,1H3
InChIKeyVXCNFNJINVOGBI-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.08
Rot. Bonds3

About 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile

2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile (PubChem CID 104716504) has the molecular formula C15H14BrN3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
PubChem CID104716504
Molecular FormulaC15H14BrN3
Molecular Weight316.20 g/mol
Exact Mass315.04
IUPAC Name2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1N)c1cccc(Br)c1
InChIInChI=1S/C15H14BrN3/c1-10(11-4-2-6-13(16)8-11)19-14-7-3-5-12(9-17)15(14)18/h2-8,10,19H,18H2,1H3
InChIKeyVXCNFNJINVOGBI-UHFFFAOYSA-N
XLogP4.08
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(3-aminophenyl)ethylamino]-5-bromobenzonitrile
CID 114895108
2-amino-3-[1-(3-bromophenyl)ethylamino]benzenesulfonamide
CID 115992501
3-[1-(4-bromo-2-cyanoanilino)ethyl]benzenesulfonamide
CID 133407160
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
2-amino-3-(3,3-dimethylbutan-2-ylamino)benzonitrile
CID 104827387
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298
2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 104716465
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-nitroaniline
CID 65341920
2-[1-(3-bromophenyl)ethylamino]-6-chloropyridine-4-carbonitrile
CID 83072667
4-bromo-2-[1-(4-bromophenyl)ethylamino]benzonitrile
CID 114901598
3-[1-[[(1R)-1-(3-bromophenyl)ethyl]amino]ethyl]benzonitrile
CID 81382624

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile?
The IUPAC name of 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile (CID 104716504) is 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile is CC(Nc1cccc(C#N)c1N)c1cccc(Br)c1.
What is the InChIKey of 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile?
The InChIKey is VXCNFNJINVOGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrN3/c1-10(11-4-2-6-13(16)8-11)19-14-7-3-5-12(9-17)15(14)18/h2-8,10,19H,18H2,1H3.
What are the key properties of 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile?
2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile has a molecular weight of 316.20 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-(3-bromophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 104716504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).