3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile

C17H17ClN2 — CID 106863435

IUPAC3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile
SMILESCc1ccc(CN(CCC#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H17ClN2/c1-14-8-9-15(17(18)12-14)13-20(11-5-10-19)16-6-3-2-4-7-16/h2-4,6-9,12H,5,11,13H2,1H3
InChIKeyDYVLGBDXQLMCGF-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.57
Rot. Bonds5

About 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile

3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile (PubChem CID 106863435) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile
PubChem CID106863435
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile
SMILESCc1ccc(CN(CCC#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C17H17ClN2/c1-14-8-9-15(17(18)12-14)13-20(11-5-10-19)16-6-3-2-4-7-16/h2-4,6-9,12H,5,11,13H2,1H3
InChIKeyDYVLGBDXQLMCGF-UHFFFAOYSA-N
XLogP4.57
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile
CID 60688873
3-N-[(2-chloro-4-methylphenyl)methyl]-3-N-propylbenzene-1,3-diamine
CID 106864224
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
CID 105403421
3-[3-methyl-N-(2-phenylethyl)anilino]propanenitrile
CID 22761568
3-(N-[2-(4-methylphenyl)-2-oxoethyl]anilino)propanenitrile
CID 62050959
3-(N-pent-3-ynylanilino)propanenitrile
CID 104807671
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
N'-[(2-chlorophenyl)methyl]-N'-(4-methylphenyl)ethane-1,2-diamine
CID 28771393
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
3-[[N-(2-cyanoethyl)anilino]methyl]furan-2-carboxylic acid
CID 43153212
3-(2-chloro-5-methylphenyl)propanenitrile
CID 131214076

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile (CID 106863435) is 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile is Cc1ccc(CN(CCC#N)c2ccccc2)c(Cl)c1.
What is the InChIKey of 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile?
The InChIKey is DYVLGBDXQLMCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-14-8-9-15(17(18)12-14)13-20(11-5-10-19)16-6-3-2-4-7-16/h2-4,6-9,12H,5,11,13H2,1H3.
What are the key properties of 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile?
3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile has a molecular weight of 284.79 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(2-chloro-4-methylphenyl)methyl]anilino]propanenitrile is sourced from PubChem (CID 106863435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).