3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane

C29H27ClNP — CID 88504510

IUPAC3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane
SMILESCC(C#N)Cc1ccc(CCl)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C11H12ClN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(8-13)6-10-2-4-11(7-12)5-3-10/h1-15H;2-5,9H,6-7H2,1H3
InChIKeyANKOSRJRWAAUSU-UHFFFAOYSA-N
MW455.97 g/mol
LogP6.57
Rot. Bonds6

About 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane

3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane (PubChem CID 88504510) has the molecular formula C29H27ClNP and a molecular weight of 455.97 g/mol. Its IUPAC name is 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane.

Molecular Properties

Compound Name3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane
PubChem CID88504510
Molecular FormulaC29H27ClNP
Molecular Weight455.97 g/mol
Exact Mass455.16
IUPAC Name3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane
SMILESCC(C#N)Cc1ccc(CCl)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C11H12ClN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(8-13)6-10-2-4-11(7-12)5-3-10/h1-15H;2-5,9H,6-7H2,1H3
InChIKeyANKOSRJRWAAUSU-UHFFFAOYSA-N
XLogP6.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

5-[4-(chloromethyl)phenoxy]pentanenitrile;triphenylphosphane
CID 88504537
tris[4-(chloromethyl)phenyl]phosphane
CID 139967908
platinum;triphenylphosphane
CID 159264630
ethane;triphenylphosphane
CID 90942156
triphenylphosphane
CID 139056248
(2S)-2-(1-hydroxypropan-2-ylamino)-3-phenylpropanenitrile
CID 67860910
2-(4-diphenylphosphanylphenyl)pentanenitrile
CID 19796771
butane;triphenylphosphane
CID 161447439
dichlororuthenium;triphenylphosphane;hydrate
CID 89443339
chloromethylbenzene;methane
CID 174969037
CID 18435300
CID 18435300
chlorosilver;triphenylphosphane
CID 12824775

Frequently Asked Questions

What is the IUPAC name of 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane?
The IUPAC name of 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane (CID 88504510) is 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane.
What is the SMILES notation for 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane?
The canonical SMILES for 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane is CC(C#N)Cc1ccc(CCl)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane?
The InChIKey is ANKOSRJRWAAUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C11H12ClN/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(8-13)6-10-2-4-11(7-12)5-3-10/h1-15H;2-5,9H,6-7H2,1H3.
What are the key properties of 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane?
3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane has a molecular weight of 455.97 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(chloromethyl)phenyl]-2-methylpropanenitrile;triphenylphosphane is sourced from PubChem (CID 88504510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).