4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile

C17H17ClN2O — CID 43780519

IUPAC4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile
SMILESCC(C)Oc1ccc(CNc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(2)21-16-7-3-13(4-8-16)11-20-17-9-15(18)6-5-14(17)10-19/h3-9,12,20H,11H2,1-2H3
InChIKeyCKPLJDOEFFTIFZ-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.61
Rot. Bonds5

About 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile

4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile (PubChem CID 43780519) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile
PubChem CID43780519
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile
SMILESCC(C)Oc1ccc(CNc2cc(Cl)ccc2C#N)cc1
InChIInChI=1S/C17H17ClN2O/c1-12(2)21-16-7-3-13(4-8-16)11-20-17-9-15(18)6-5-14(17)10-19/h3-9,12,20H,11H2,1-2H3
InChIKeyCKPLJDOEFFTIFZ-UHFFFAOYSA-N
XLogP4.61
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 ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-chloro-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 81264088
2-(benzylamino)-4-chlorobenzonitrile
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4-chloro-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
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4-chloro-2-[(4-methylsulfonylphenyl)methylamino]benzonitrile
CID 63083815
3-cyano-4-[(4-propan-2-yloxyphenyl)methylamino]benzenesulfonamide
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4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
2-[[4-(aminomethyl)phenyl]methylamino]-4-methoxybenzonitrile
CID 81304530
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
4-chloro-2-[(5-chloro-2-methoxyphenyl)methylamino]benzonitrile
CID 61036659
2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
CID 43681682
4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
CID 63082603

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile (CID 43780519) is 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile is CC(C)Oc1ccc(CNc2cc(Cl)ccc2C#N)cc1.
What is the InChIKey of 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile?
The InChIKey is CKPLJDOEFFTIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-12(2)21-16-7-3-13(4-8-16)11-20-17-9-15(18)6-5-14(17)10-19/h3-9,12,20H,11H2,1-2H3.
What are the key properties of 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile?
4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-propan-2-yloxyphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43780519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).