3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile

C14H21N3 — CID 54988524

IUPAC3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc(C(C)N)cc1
InChIInChI=1S/C14H21N3/c1-4-17(10-11(2)9-15)14-7-5-13(6-8-14)12(3)16/h5-8,11-12H,4,10,16H2,1-3H3
InChIKeyGJDXYSVNFIKROQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.69
Rot. Bonds5

About 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile

3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile (PubChem CID 54988524) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile
PubChem CID54988524
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile
SMILESCCN(CC(C)C#N)c1ccc(C(C)N)cc1
InChIInChI=1S/C14H21N3/c1-4-17(10-11(2)9-15)14-7-5-13(6-8-14)12(3)16/h5-8,11-12H,4,10,16H2,1-3H3
InChIKeyGJDXYSVNFIKROQ-UHFFFAOYSA-N
XLogP2.69
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[(1R)-1-aminoethyl]-N-ethyl-N-(2-methylbutyl)aniline
CID 79477951
4-(1-aminoethyl)-N-ethyl-N-propylaniline
CID 43268863
3-(3-acetyl-4-amino-N-ethylanilino)-2-methylpropanenitrile
CID 104612585
3-[4-[(1R)-1-aminoethyl]-N-ethylanilino]propan-1-ol
CID 104861799
N'-[4-[(1S)-1-aminoethyl]phenyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102994146
3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile
CID 63369284
3-[4-(1-aminoethyl)-N-methylanilino]butanenitrile
CID 63223161
3-[(5-aminopyrazin-2-yl)-ethylamino]-2-methylpropanenitrile
CID 80653025
4-[(1R)-1-aminoethyl]-N-ethyl-N-propan-2-ylaniline
CID 78936154
3-[(6-aminoquinolin-2-yl)-ethylamino]-2-methylpropanenitrile
CID 54988234
3-[ethyl-[6-[1-(propylamino)ethyl]-3-pyridinyl]amino]-2-methylpropanenitrile
CID 83122845
3-[N-ethyl-2-fluoro-4-[(1S)-1-hydroxyethyl]anilino]-2-methylpropanenitrile
CID 55183748

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile?
The IUPAC name of 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile (CID 54988524) is 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile is CCN(CC(C)C#N)c1ccc(C(C)N)cc1.
What is the InChIKey of 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile?
The InChIKey is GJDXYSVNFIKROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-4-17(10-11(2)9-15)14-7-5-13(6-8-14)12(3)16/h5-8,11-12H,4,10,16H2,1-3H3.
What are the key properties of 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile?
3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile has a molecular weight of 231.34 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile is sourced from PubChem (CID 54988524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).