3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile

C12H17N3 — CID 62912327

IUPAC3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile
SMILESCc1ccc(N(C)CC(C)C#N)cc1N
InChIInChI=1S/C12H17N3/c1-9(7-13)8-15(3)11-5-4-10(2)12(14)6-11/h4-6,9H,8,14H2,1-3H3
InChIKeyCVAOHDYYARKUHV-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.17
Rot. Bonds3

About 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile

3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile (PubChem CID 62912327) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile
PubChem CID62912327
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile
SMILESCc1ccc(N(C)CC(C)C#N)cc1N
InChIInChI=1S/C12H17N3/c1-9(7-13)8-15(3)11-5-4-10(2)12(14)6-11/h4-6,9H,8,14H2,1-3H3
InChIKeyCVAOHDYYARKUHV-UHFFFAOYSA-N
XLogP2.17
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.17
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

3-(4-bromo-N,3-dimethylanilino)-2-methylpropanenitrile
CID 82122945
3-[4-(chloromethyl)-N,3-dimethylanilino]-2-methylpropanenitrile
CID 62130145
3-[4-(dimethylamino)-N-methylanilino]-2-methylpropanenitrile
CID 82113965
3-(3,4-dichloro-N-methylanilino)-2-methylpropanenitrile
CID 82117804
2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
3-[3-hydroxy-4-(1-hydroxyethyl)-N-methylanilino]-2-methylpropanenitrile
CID 79603502
1-N,4-dimethyl-1-N-(2-propan-2-yloxyethyl)benzene-1,3-diamine
CID 81059168
5-[2-cyanopropyl(methyl)amino]pyridine-2-carbonitrile
CID 115487373
1-N-[3-(dimethylamino)propyl]-1-N,4-dimethylbenzene-1,3-diamine
CID 63694283
2-amino-5-[methyl(2-methylpropyl)amino]benzonitrile
CID 115499082
1-N,4-dimethyl-1-N-pentan-2-ylbenzene-1,3-diamine
CID 62910764
1-(3-amino-N,4-dimethylanilino)-2-methylpropan-2-ol
CID 79382345

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile?
The IUPAC name of 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile (CID 62912327) is 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile.
What is the SMILES notation for 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile?
The canonical SMILES for 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile is Cc1ccc(N(C)CC(C)C#N)cc1N.
What is the InChIKey of 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile?
The InChIKey is CVAOHDYYARKUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-9(7-13)8-15(3)11-5-4-10(2)12(14)6-11/h4-6,9H,8,14H2,1-3H3.
What are the key properties of 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile?
3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile has a molecular weight of 203.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-N,4-dimethylanilino)-2-methylpropanenitrile is sourced from PubChem (CID 62912327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).