2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile

C17H17ClN2 — CID 63540083

IUPAC2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1ccc(C#N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H17ClN2/c1-17(2,14-6-4-3-5-7-14)12-20-15-9-8-13(11-19)16(18)10-15/h3-10,20H,12H2,1-2H3
InChIKeyPXUBEJRDOGPZEH-UHFFFAOYSA-N
MW284.79 g/mol
LogP4.60
Rot. Bonds4

About 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile

2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile (PubChem CID 63540083) has the molecular formula C17H17ClN2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
PubChem CID63540083
Molecular FormulaC17H17ClN2
Molecular Weight284.79 g/mol
Exact Mass284.11
IUPAC Name2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1ccc(C#N)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H17ClN2/c1-17(2,14-6-4-3-5-7-14)12-20-15-9-8-13(11-19)16(18)10-15/h3-10,20H,12H2,1-2H3
InChIKeyPXUBEJRDOGPZEH-UHFFFAOYSA-N
XLogP4.60
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 79624755
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2-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethylamino]benzonitrile
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2-chloro-4-[(4-cyano-4-methylpentyl)amino]benzonitrile
CID 65254563
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
N-(3-chloro-4-cyanophenyl)-2-hydroxy-2-(4-methoxyphenyl)-2-phenylacetamide
CID 71027238
2-chloro-4-[[2-hydroxy-3-propan-2-ylsulfonyl-2-[3-(trifluoromethyl)phenyl]propyl]amino]benzonitrile
CID 151505539
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile (CID 63540083) is 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile is CC(C)(CNc1ccc(C#N)c(Cl)c1)c1ccccc1.
What is the InChIKey of 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile?
The InChIKey is PXUBEJRDOGPZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2/c1-17(2,14-6-4-3-5-7-14)12-20-15-9-8-13(11-19)16(18)10-15/h3-10,20H,12H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile?
2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile has a molecular weight of 284.79 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile is sourced from PubChem (CID 63540083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).