3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile

C13H19N3 — CID 82113965

IUPAC3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3/c1-11(9-14)10-16(4)13-7-5-12(6-8-13)15(2)3/h5-8,11H,10H2,1-4H3
InChIKeyQTWIKDXABJZQLI-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.35
Rot. Bonds4

About 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile

3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile (PubChem CID 82113965) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
PubChem CID82113965
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
SMILESCC(C#N)CN(C)c1ccc(N(C)C)cc1
InChIInChI=1S/C13H19N3/c1-11(9-14)10-16(4)13-7-5-12(6-8-13)15(2)3/h5-8,11H,10H2,1-4H3
InChIKeyQTWIKDXABJZQLI-UHFFFAOYSA-N
XLogP2.35
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[2-cyanopropyl(methyl)amino]pyridine-2-carbonitrile
CID 115487373
3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile
CID 82117804
3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile
CID 62912327
3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile
CID 82122945
2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile
CID 79603502
3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile
CID 62130145
N-[(2R)-2-cyanopropyl]-N-methyl-4-[methyl(propyl)amino]benzamide
CID 95048192
2-methyl-3-[methyl-[6-[1-(propylamino)ethyl]-3-pyridinyl]amino]propanenitrile
CID 83122014
2-[2-cyanopropyl(methyl)amino]benzonitrile
CID 60966613
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
2,2-bis[4-(dimethylamino)phenyl]acetonitrile
CID 12561421

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile?
The IUPAC name of 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile (CID 82113965) is 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile.
What is the SMILES notation for 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile?
The canonical SMILES for 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile is CC(C#N)CN(C)c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile?
The InChIKey is QTWIKDXABJZQLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-11(9-14)10-16(4)13-7-5-12(6-8-13)15(2)3/h5-8,11H,10H2,1-4H3.
What are the key properties of 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile?
3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile has a molecular weight of 217.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile is sourced from PubChem (CID 82113965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).