2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile

C20H23ClN2 — CID 23453819

IUPAC2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NCCCC(C#N)c1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C20H23ClN2/c1-15(2)23-12-6-9-17(14-22)19-11-10-18(21)13-20(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,17,23H,6,9,12H2,1-2H3
InChIKeySFRAIJFILIIWPH-UHFFFAOYSA-N
MW326.87 g/mol
LogP5.39
Rot. Bonds7

About 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile

2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile (PubChem CID 23453819) has the molecular formula C20H23ClN2 and a molecular weight of 326.87 g/mol. Its IUPAC name is 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile.

Molecular Properties

Compound Name2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile
PubChem CID23453819
Molecular FormulaC20H23ClN2
Molecular Weight326.87 g/mol
Exact Mass326.15
IUPAC Name2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile
SMILESCC(C)NCCCC(C#N)c1ccc(Cl)cc1-c1ccccc1
InChIInChI=1S/C20H23ClN2/c1-15(2)23-12-6-9-17(14-22)19-11-10-18(21)13-20(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,17,23H,6,9,12H2,1-2H3
InChIKeySFRAIJFILIIWPH-UHFFFAOYSA-N
XLogP5.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.87
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile?
The IUPAC name of 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile (CID 23453819) is 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile.
What is the SMILES notation for 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile?
The canonical SMILES for 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile is CC(C)NCCCC(C#N)c1ccc(Cl)cc1-c1ccccc1.
What is the InChIKey of 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile?
The InChIKey is SFRAIJFILIIWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2/c1-15(2)23-12-6-9-17(14-22)19-11-10-18(21)13-20(19)16-7-4-3-5-8-16/h3-5,7-8,10-11,13,15,17,23H,6,9,12H2,1-2H3.
What are the key properties of 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile?
2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile has a molecular weight of 326.87 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-phenylphenyl)-5-(propan-2-ylamino)pentanenitrile is sourced from PubChem (CID 23453819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).