3-(3-amino-N-ethyl-2-methylanilino)propanenitrile

C12H17N3 — CID 63062738

IUPAC3-(3-amino-N-ethyl-2-methylanilino)propanenitrile
SMILESCCN(CCC#N)c1cccc(N)c1C
InChIInChI=1S/C12H17N3/c1-3-15(9-5-8-13)12-7-4-6-11(14)10(12)2/h4,6-7H,3,5,9,14H2,1-2H3
InChIKeyXLAIABNPEZKWBC-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.32
Rot. Bonds4

About 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile

3-(3-amino-N-ethyl-2-methylanilino)propanenitrile (PubChem CID 63062738) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile.

Molecular Properties

Compound Name3-(3-amino-N-ethyl-2-methylanilino)propanenitrile
PubChem CID63062738
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name3-(3-amino-N-ethyl-2-methylanilino)propanenitrile
SMILESCCN(CCC#N)c1cccc(N)c1C
InChIInChI=1S/C12H17N3/c1-3-15(9-5-8-13)12-7-4-6-11(14)10(12)2/h4,6-7H,3,5,9,14H2,1-2H3
InChIKeyXLAIABNPEZKWBC-UHFFFAOYSA-N
XLogP2.32
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-ethyl-6-methylanilino)propanenitrile
CID 115550305
3-(3-amino-2-methyl-N-propan-2-ylanilino)propanenitrile
CID 63063256
3-N-[3-(diethylamino)propyl]-3-N-ethyl-2-methylbenzene-1,3-diamine
CID 102991274
3-N-ethyl-3-N-(2-ethylbutyl)-2-methylbenzene-1,3-diamine
CID 63076761
3-(2-amino-N-ethyl-5-fluoroanilino)propanenitrile
CID 62377139
2-[2-cyanoethyl(ethyl)amino]benzoic acid
CID 55125536
3-(6-amino-N-ethyl-2,3-difluoroanilino)propanenitrile
CID 62532506
4-amino-3-[2-cyanoethyl(ethyl)amino]benzamide
CID 63356818
3-[(8-aminoisoquinolin-5-yl)-ethylamino]propanenitrile
CID 54988845
3-(2-amino-N-ethyl-3,5-difluoroanilino)propanenitrile
CID 115506795
3-(4-amino-N-ethyl-2-fluoro-5-methoxyanilino)propanenitrile
CID 107259021
3-amino-N-(2-cyanoethyl)-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 43577683

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile?
The IUPAC name of 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile (CID 63062738) is 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile.
What is the SMILES notation for 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile?
The canonical SMILES for 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile is CCN(CCC#N)c1cccc(N)c1C.
What is the InChIKey of 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile?
The InChIKey is XLAIABNPEZKWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-3-15(9-5-8-13)12-7-4-6-11(14)10(12)2/h4,6-7H,3,5,9,14H2,1-2H3.
What are the key properties of 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile?
3-(3-amino-N-ethyl-2-methylanilino)propanenitrile has a molecular weight of 203.29 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-N-ethyl-2-methylanilino)propanenitrile is sourced from PubChem (CID 63062738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).