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

C12H17N3 — CID 63225776

IUPAC3-(2-amino-N,4-dimethylanilino)butanenitrile
SMILESCc1ccc(N(C)C(C)CC#N)c(N)c1
InChIInChI=1S/C12H17N3/c1-9-4-5-12(11(14)8-9)15(3)10(2)6-7-13/h4-5,8,10H,6,14H2,1-3H3
InChIKeyUXPOATLYDKIYDH-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.32
Rot. Bonds3

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

3-(2-amino-N,4-dimethylanilino)butanenitrile (PubChem CID 63225776) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-(2-amino-N,4-dimethylanilino)butanenitrile.

Molecular Properties

Compound Name3-(2-amino-N,4-dimethylanilino)butanenitrile
PubChem CID63225776
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name3-(2-amino-N,4-dimethylanilino)butanenitrile
SMILESCc1ccc(N(C)C(C)CC#N)c(N)c1
InChIInChI=1S/C12H17N3/c1-9-4-5-12(11(14)8-9)15(3)10(2)6-7-13/h4-5,8,10H,6,14H2,1-3H3
InChIKeyUXPOATLYDKIYDH-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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-(2-amino-N-methyl-4-methylsulfonylanilino)butanenitrile
CID 63223014
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
3-(2-amino-5-bromo-N-methylanilino)butanenitrile
CID 65342249
3-(N,4-dimethylanilino)butanenitrile
CID 82111722
3-(4-amino-5-chloro-N,2-dimethylanilino)butanenitrile
CID 115554948
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
3-[2-[(1R)-1-aminoethyl]-4-fluoro-N-methylanilino]butanenitrile
CID 63369266
3-(2-amino-4-fluoro-N-methyl-5-propoxyanilino)butanenitrile
CID 63591941
3-(2-bromo-N-methylanilino)butanenitrile
CID 82119794
3-[[2-amino-1-(4-methylphenyl)ethyl]-methylamino]butanenitrile
CID 63225261
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile
CID 63369284

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-N,4-dimethylanilino)butanenitrile?
The IUPAC name of 3-(2-amino-N,4-dimethylanilino)butanenitrile (CID 63225776) is 3-(2-amino-N,4-dimethylanilino)butanenitrile.
What is the SMILES notation for 3-(2-amino-N,4-dimethylanilino)butanenitrile?
The canonical SMILES for 3-(2-amino-N,4-dimethylanilino)butanenitrile is Cc1ccc(N(C)C(C)CC#N)c(N)c1.
What is the InChIKey of 3-(2-amino-N,4-dimethylanilino)butanenitrile?
The InChIKey is UXPOATLYDKIYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-9-4-5-12(11(14)8-9)15(3)10(2)6-7-13/h4-5,8,10H,6,14H2,1-3H3.
What are the key properties of 3-(2-amino-N,4-dimethylanilino)butanenitrile?
3-(2-amino-N,4-dimethylanilino)butanenitrile has a molecular weight of 203.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-N,4-dimethylanilino)butanenitrile is sourced from PubChem (CID 63225776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).