4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile

C18H14ClN3O — CID 12069381

IUPAC4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2ccnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C18H14ClN3O/c1-23-18-5-3-13(9-15(18)19)11-22-17-6-7-21-16-4-2-12(10-20)8-14(16)17/h2-9H,11H2,1H3,(H,21,22)
InChIKeyAERJFAHNBVPWEA-UHFFFAOYSA-N
MW323.78 g/mol
LogP4.38
Rot. Bonds4

About 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile

4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile (PubChem CID 12069381) has the molecular formula C18H14ClN3O and a molecular weight of 323.78 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile
PubChem CID12069381
Molecular FormulaC18H14ClN3O
Molecular Weight323.78 g/mol
Exact Mass323.08
IUPAC Name4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile
SMILESCOc1ccc(CNc2ccnc3ccc(C#N)cc23)cc1Cl
InChIInChI=1S/C18H14ClN3O/c1-23-18-5-3-13(9-15(18)19)11-22-17-6-7-21-16-4-2-12(10-20)8-14(16)17/h2-9H,11H2,1H3,(H,21,22)
InChIKeyAERJFAHNBVPWEA-UHFFFAOYSA-N
XLogP4.38
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile (CID 12069381) is 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile is COc1ccc(CNc2ccnc3ccc(C#N)cc23)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile?
The InChIKey is AERJFAHNBVPWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O/c1-23-18-5-3-13(9-15(18)19)11-22-17-6-7-21-16-4-2-12(10-20)8-14(16)17/h2-9H,11H2,1H3,(H,21,22).
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile?
4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile has a molecular weight of 323.78 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]quinoline-6-carbonitrile is sourced from PubChem (CID 12069381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).