4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile

C17H19N3 — CID 81278698

IUPAC4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile
SMILESCCN(Cc1cccc(N)c1)c1ccc(C#N)c(C)c1
InChIInChI=1S/C17H19N3/c1-3-20(12-14-5-4-6-16(19)10-14)17-8-7-15(11-18)13(2)9-17/h4-10H,3,12,19H2,1-2H3
InChIKeyAPAYDJOMZDISTC-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.48
Rot. Bonds4

About 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile

4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile (PubChem CID 81278698) has the molecular formula C17H19N3 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile
PubChem CID81278698
Molecular FormulaC17H19N3
Molecular Weight265.36 g/mol
Exact Mass265.16
IUPAC Name4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile
SMILESCCN(Cc1cccc(N)c1)c1ccc(C#N)c(C)c1
InChIInChI=1S/C17H19N3/c1-3-20(12-14-5-4-6-16(19)10-14)17-8-7-15(11-18)13(2)9-17/h4-10H,3,12,19H2,1-2H3
InChIKeyAPAYDJOMZDISTC-UHFFFAOYSA-N
XLogP3.48
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.48
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

2-[(3-aminophenyl)methyl-ethylamino]-4-chlorobenzonitrile
CID 63083830
4-[(3-aminophenyl)methyl-propylamino]-2-bromobenzonitrile
CID 107281139
2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile
CID 81300526
4-[ethyl(thiophen-2-ylmethyl)amino]-2-methylbenzonitrile
CID 81281827
3-[(4-chloro-N-ethylanilino)methyl]aniline
CID 143248612
2-[(3-aminophenyl)methyl-ethylamino]-6-methylpyrimidine-4-carbonitrile
CID 107552824
5-[(N-ethyl-3-methylanilino)methyl]-2-methoxybenzonitrile
CID 65344258
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753
5-[ethyl-[(3-fluorophenyl)methyl]amino]pyridine-2-carbonitrile
CID 133370048
5-[(3-aminophenyl)methyl-propylamino]-1,3-dimethylpyrazole-4-carbonitrile
CID 63756312
3-[2-(N-ethyl-4-methylanilino)ethyl]aniline
CID 65347516
N-[(3-aminophenyl)methyl]-5-bromo-N-ethyl-3-methylpyridin-2-amine
CID 79718732

Frequently Asked Questions

What is the IUPAC name of 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile?
The IUPAC name of 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile (CID 81278698) is 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile.
What is the SMILES notation for 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile?
The canonical SMILES for 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile is CCN(Cc1cccc(N)c1)c1ccc(C#N)c(C)c1.
What is the InChIKey of 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile?
The InChIKey is APAYDJOMZDISTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3/c1-3-20(12-14-5-4-6-16(19)10-14)17-8-7-15(11-18)13(2)9-17/h4-10H,3,12,19H2,1-2H3.
What are the key properties of 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile?
4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile has a molecular weight of 265.36 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-aminophenyl)methyl-ethylamino]-2-methylbenzonitrile is sourced from PubChem (CID 81278698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).