4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile

C16H17N3 — CID 60869632

IUPAC4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1cccc(N)c1)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H17N3/c1-12(14-4-3-5-15(18)10-14)19(2)16-8-6-13(11-17)7-9-16/h3-10,12H,18H2,1-2H3
InChIKeyLHXLEUWADYGCLW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.34
Rot. Bonds3

About 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile

4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile (PubChem CID 60869632) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile
PubChem CID60869632
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile
SMILESCC(c1cccc(N)c1)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C16H17N3/c1-12(14-4-3-5-15(18)10-14)19(2)16-8-6-13(11-17)7-9-16/h3-10,12H,18H2,1-2H3
InChIKeyLHXLEUWADYGCLW-UHFFFAOYSA-N
XLogP3.34
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.34
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-[[1-(3-aminophenyl)ethyl-methylamino]methyl]-3-methylbenzonitrile
CID 114484253
4-[methyl(1-thiophen-2-ylethyl)amino]benzonitrile
CID 54981198
4-[1-(3-aminophenyl)ethyl-methylamino]-2-chlorobenzamide
CID 62944562
3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile
CID 102816302
4-[1-(3-aminophenyl)ethylamino]-3-chlorobenzonitrile
CID 63092617
N-[1-(3-aminophenyl)ethyl]-N,4-dimethylpyrimidin-2-amine
CID 62958579
4-[[(3-aminophenyl)methyl-methylamino]methyl]benzonitrile
CID 43457946
4-[(1S)-1-aminoethyl]-N-[1-(3-chlorophenyl)ethyl]-N-methylaniline
CID 63369064
N-[1-(3-aminophenyl)ethyl]-3-bromo-N-methylpyridin-4-amine
CID 113452094
N-[1-(3-aminophenyl)ethyl]-5-chloro-N-methylpyridin-2-amine
CID 60870394
4-[(3-amino-1,1,1-trifluoropropan-2-yl)-methylamino]benzonitrile
CID 62971465
3-[1-(N,4-dimethylanilino)ethyl]phenol
CID 82978141

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile?
The IUPAC name of 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile (CID 60869632) is 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile?
The canonical SMILES for 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile is CC(c1cccc(N)c1)N(C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile?
The InChIKey is LHXLEUWADYGCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12(14-4-3-5-15(18)10-14)19(2)16-8-6-13(11-17)7-9-16/h3-10,12H,18H2,1-2H3.
What are the key properties of 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile?
4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-aminophenyl)ethyl-methylamino]benzonitrile is sourced from PubChem (CID 60869632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).