3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile

C17H17ClN2O — CID 107807278

IUPAC3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
SMILESCOc1ccc(CC(C)Nc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(9-13-3-6-15(21-2)7-4-13)20-17-8-5-14(11-19)10-16(17)18/h3-8,10,12,20H,9H2,1-2H3
InChIKeyGHIPVSMNFKQXTJ-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.26
Rot. Bonds5

About 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile

3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile (PubChem CID 107807278) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
PubChem CID107807278
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
SMILESCOc1ccc(CC(C)Nc2ccc(C#N)cc2Cl)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(9-13-3-6-15(21-2)7-4-13)20-17-8-5-14(11-19)10-16(17)18/h3-8,10,12,20H,9H2,1-2H3
InChIKeyGHIPVSMNFKQXTJ-UHFFFAOYSA-N
XLogP4.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[1-(3-fluorophenyl)propan-2-ylamino]benzonitrile
CID 107807511
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43508838
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
3-chloro-4-(2-chloro-5-methoxyanilino)benzonitrile
CID 55194800
3-bromo-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 78943845
3-fluoro-4-(1-phenylpropan-2-ylamino)benzonitrile
CID 55182013
4-bromo-N-[1-(4-methoxyphenyl)propan-2-yl]-2-methylaniline
CID 43508695
4-methoxy-N-[1-(4-methoxyphenyl)propan-2-yl]aniline
CID 43508755

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile (CID 107807278) is 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile is COc1ccc(CC(C)Nc2ccc(C#N)cc2Cl)cc1.
What is the InChIKey of 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile?
The InChIKey is GHIPVSMNFKQXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-12(9-13-3-6-15(21-2)7-4-13)20-17-8-5-14(11-19)10-16(17)18/h3-8,10,12,20H,9H2,1-2H3.
What are the key properties of 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile?
3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 107807278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).