3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile

C21H28N4 — CID 9300138

IUPAC3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(CNC[C@H](c2ccccc2)N(C)C)cc1
InChIInChI=1S/C21H28N4/c1-24(2)21(19-8-5-4-6-9-19)17-23-16-18-10-12-20(13-11-18)25(3)15-7-14-22/h4-6,8-13,21,23H,7,15-17H2,1-3H3/t21-/m1/s1
InChIKeyHTDODXNVFUFIKL-OAQYLSRUSA-N
MW336.48 g/mol
LogP3.43
Rot. Bonds9

About 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile

3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile (PubChem CID 9300138) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile
PubChem CID9300138
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile
SMILESCN(CCC#N)c1ccc(CNC[C@H](c2ccccc2)N(C)C)cc1
InChIInChI=1S/C21H28N4/c1-24(2)21(19-8-5-4-6-9-19)17-23-16-18-10-12-20(13-11-18)25(3)15-7-14-22/h4-6,8-13,21,23H,7,15-17H2,1-3H3/t21-/m1/s1
InChIKeyHTDODXNVFUFIKL-OAQYLSRUSA-N
XLogP3.43
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(benzhydrylamino)methyl]-N-methylanilino]propanenitrile
CID 32553754
3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile
CID 32668562
4-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202564
4-(dimethylamino)-4-phenylbutanenitrile
CID 116910022
1-[4-(dimethylamino)phenyl]-N'-[(4-fluorophenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 110826343
N'-[(3-bromophenyl)methyl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 43180724
N'-[(3-bromo-4-chlorophenyl)methyl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 83232282
5-[[[2-(dimethylamino)-2-phenylethyl]amino]methyl]furan-2-carbonitrile
CID 115651465
3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile
CID 143644079
3-[4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N-methylanilino]propanenitrile
CID 78804123
3-[N-methyl-4-[[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]methyl]anilino]propanenitrile
CID 86984426
2-[[2-(diethylamino)-2-phenylethyl]amino]acetonitrile
CID 43199335

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile (CID 9300138) is 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile is CN(CCC#N)c1ccc(CNC[C@H](c2ccccc2)N(C)C)cc1.
What is the InChIKey of 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile?
The InChIKey is HTDODXNVFUFIKL-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H28N4/c1-24(2)21(19-8-5-4-6-9-19)17-23-16-18-10-12-20(13-11-18)25(3)15-7-14-22/h4-6,8-13,21,23H,7,15-17H2,1-3H3/t21-/m1/s1.
What are the key properties of 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile?
3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile has a molecular weight of 336.48 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile is sourced from PubChem (CID 9300138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).