3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile

C13H19N3 — CID 63369284

IUPAC3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile
SMILESCC(CC#N)N(C)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C13H19N3/c1-10(8-9-14)16(3)13-6-4-12(5-7-13)11(2)15/h4-7,10-11H,8,15H2,1-3H3/t10?,11-/m0/s1
InChIKeySICOLRQZQTUIDO-DTIOYNMSSA-N
MW217.32 g/mol
LogP2.44
Rot. Bonds4

About 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile

3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile (PubChem CID 63369284) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile.

Molecular Properties

Compound Name3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile
PubChem CID63369284
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile
SMILESCC(CC#N)N(C)c1ccc([C@H](C)N)cc1
InChIInChI=1S/C13H19N3/c1-10(8-9-14)16(3)13-6-4-12(5-7-13)11(2)15/h4-7,10-11H,8,15H2,1-3H3/t10?,11-/m0/s1
InChIKeySICOLRQZQTUIDO-DTIOYNMSSA-N
XLogP2.44
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(1-aminoethyl)-N-methylanilino]butanenitrile
CID 63223161
3-(N,4-dimethylanilino)butanenitrile
CID 82111722
2-[4-(1-aminoethyl)-N-methylanilino]propan-1-ol
CID 104552414
(3S)-3-amino-3-[4-(dimethylamino)phenyl]propanenitrile
CID 95436537
4-(1-aminoethyl)-N,N-dimethylaniline
CID 14341956
4-[(1R)-1-aminoethyl]-N,N-dimethylaniline
CID 14341957
4-[(1R)-1-aminoethyl]-N-ethyl-N-propan-2-ylaniline
CID 78936154
3-(4-amino-3-ethoxy-N-methylanilino)butanenitrile
CID 55232164
4-[(1R)-1-aminoethyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 103955055
4-[(1S)-1-aminoethyl]-N-butan-2-yl-N-ethylaniline
CID 63368258
3-[4-(1-aminoethyl)-N-ethylanilino]-2-methylpropanenitrile
CID 54988524
3-(4-formyl-N,3-dimethylanilino)butanenitrile
CID 63223070

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile?
The IUPAC name of 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile (CID 63369284) is 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile.
What is the SMILES notation for 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile?
The canonical SMILES for 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile is CC(CC#N)N(C)c1ccc([C@H](C)N)cc1.
What is the InChIKey of 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile?
The InChIKey is SICOLRQZQTUIDO-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H19N3/c1-10(8-9-14)16(3)13-6-4-12(5-7-13)11(2)15/h4-7,10-11H,8,15H2,1-3H3/t10?,11-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile?
3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile has a molecular weight of 217.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-aminoethyl]-N-methylanilino]butanenitrile is sourced from PubChem (CID 63369284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).