3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile

C18H20N2 — CID 22761568

IUPAC3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
SMILESCc1cccc(N(CCC#N)CCc2ccccc2)c1
InChIInChI=1S/C18H20N2/c1-16-7-5-10-18(15-16)20(13-6-12-19)14-11-17-8-3-2-4-9-17/h2-5,7-10,15H,6,11,13-14H2,1H3
InChIKeyMCPKSVCGUOVPRD-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.96
Rot. Bonds6

About 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile

3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile (PubChem CID 22761568) has the molecular formula C18H20N2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
PubChem CID22761568
Molecular FormulaC18H20N2
Molecular Weight264.37 g/mol
Exact Mass264.16
IUPAC Name3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
SMILESCc1cccc(N(CCC#N)CCc2ccccc2)c1
InChIInChI=1S/C18H20N2/c1-16-7-5-10-18(15-16)20(13-6-12-19)14-11-17-8-3-2-4-9-17/h2-5,7-10,15H,6,11,13-14H2,1H3
InChIKeyMCPKSVCGUOVPRD-UHFFFAOYSA-N
XLogP3.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
CID 20552649
3-[3-methyl-N-(2-oxoethyl)anilino]propanenitrile
CID 21484933
N-benzyl-N-(iodomethyl)-3-methylaniline
CID 88987786
3-chloro-N,N-bis(2-phenylethyl)aniline
CID 3851845
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
3-[3-[bis(2-hydroxyethyl)amino]phenyl]propanenitrile
CID 54327955
2-[N-(2-cyanoethyl)-3-methylanilino]-3-sulfanylpropanoic acid
CID 57115338
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile
CID 106863435
3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
CID 105403421
CID 138691667
CID 138691667

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile?
The IUPAC name of 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile (CID 22761568) is 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile.
What is the SMILES notation for 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile?
The canonical SMILES for 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile is Cc1cccc(N(CCC#N)CCc2ccccc2)c1.
What is the InChIKey of 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile?
The InChIKey is MCPKSVCGUOVPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2/c1-16-7-5-10-18(15-16)20(13-6-12-19)14-11-17-8-3-2-4-9-17/h2-5,7-10,15H,6,11,13-14H2,1H3.
What are the key properties of 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile?
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile has a molecular weight of 264.37 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile is sourced from PubChem (CID 22761568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).