3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile

C25H27N3 — CID 32668562

IUPAC3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile
SMILESCc1ccc([C@H](NCc2ccc(N(C)CCC#N)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H27N3/c1-20-9-13-23(14-10-20)25(22-7-4-3-5-8-22)27-19-21-11-15-24(16-12-21)28(2)18-6-17-26/h3-5,7-16,25,27H,6,18-19H2,1-2H3/t25-/m1/s1
InChIKeyKILCSKPOEFYYHR-RUZDIDTESA-N
MW369.51 g/mol
LogP5.22
Rot. Bonds8

About 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile

3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile (PubChem CID 32668562) has the molecular formula C25H27N3 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile
PubChem CID32668562
Molecular FormulaC25H27N3
Molecular Weight369.51 g/mol
Exact Mass369.22
IUPAC Name3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile
SMILESCc1ccc([C@H](NCc2ccc(N(C)CCC#N)cc2)c2ccccc2)cc1
InChIInChI=1S/C25H27N3/c1-20-9-13-23(14-10-20)25(22-7-4-3-5-8-22)27-19-21-11-15-24(16-12-21)28(2)18-6-17-26/h3-5,7-16,25,27H,6,18-19H2,1-2H3/t25-/m1/s1
InChIKeyKILCSKPOEFYYHR-RUZDIDTESA-N
XLogP5.22
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-[[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]methyl]-N-methylanilino]propanenitrile
CID 9300138
(1S)-N-[(4-imidazol-1-ylphenyl)methyl]-1-(4-methylphenyl)-1-phenylmethanamine
CID 9113084
2-(benzylamino)-2-(4-methylphenyl)acetonitrile
CID 15852212
N-[(4-methylphenyl)methyl]-1-phenyl-1-thiophen-2-ylmethanamine
CID 43224410
3-(N,4-dimethylanilino)-2-phenylpropanenitrile
CID 64536950
N-[(4-methylphenyl)-phenylmethyl]ethanamine
CID 43389847
3-[N-methyl-4-(2-methylbutyl)anilino]propanenitrile
CID 143644079
N-[(4-methylphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 15945718
N-[[4-(aminomethyl)phenyl]methyl]-1,1-diphenylmethanamine;hydrochloride
CID 22051255
N-[(R)-(4-methylphenyl)-phenylmethyl]propan-1-amine
CID 93032197
N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline
CID 961203

Frequently Asked Questions

What is the IUPAC name of 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile (CID 32668562) is 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile is Cc1ccc([C@H](NCc2ccc(N(C)CCC#N)cc2)c2ccccc2)cc1.
What is the InChIKey of 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile?
The InChIKey is KILCSKPOEFYYHR-RUZDIDTESA-N. The full InChI is InChI=1S/C25H27N3/c1-20-9-13-23(14-10-20)25(22-7-4-3-5-8-22)27-19-21-11-15-24(16-12-21)28(2)18-6-17-26/h3-5,7-16,25,27H,6,18-19H2,1-2H3/t25-/m1/s1.
What are the key properties of 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile?
3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile has a molecular weight of 369.51 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-methyl-4-[[[(R)-(4-methylphenyl)-phenylmethyl]amino]methyl]anilino]propanenitrile is sourced from PubChem (CID 32668562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).