4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile

C18H15ClN4O — CID 169147026

IUPAC4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile
SMILESCOc1nc2c(Cl)nccc2cc1CNCc1ccc(C#N)cc1
InChIInChI=1S/C18H15ClN4O/c1-24-18-15(8-14-6-7-22-17(19)16(14)23-18)11-21-10-13-4-2-12(9-20)3-5-13/h2-8,21H,10-11H2,1H3
InChIKeyZCGMLRJJOYMQJD-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.45
Rot. Bonds5

About 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile

4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile (PubChem CID 169147026) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile
PubChem CID169147026
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile
SMILESCOc1nc2c(Cl)nccc2cc1CNCc1ccc(C#N)cc1
InChIInChI=1S/C18H15ClN4O/c1-24-18-15(8-14-6-7-22-17(19)16(14)23-18)11-21-10-13-4-2-12(9-20)3-5-13/h2-8,21H,10-11H2,1H3
InChIKeyZCGMLRJJOYMQJD-UHFFFAOYSA-N
XLogP3.45
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[[(8-chloro-1-methyl-2-oxo-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile
CID 169147481
4-[[(3-chloro-4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 65021424
4-[[(2-methylpyrimidin-4-yl)methylamino]methyl]benzonitrile
CID 47272282
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352
4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
methyl 2-[(8-chloro-2-methyl-1,7-naphthyridin-3-yl)methylamino]acetate
CID 175104405
4-[[(4-cyanophenyl)methylamino]methyl]-2-methoxybenzonitrile
CID 106787146
4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 106816587
1-(4-chlorophenyl)-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 54920418
4-[[[4-(dimethylamino)-2-methoxy-3-pyridinyl]amino]methyl]benzonitrile
CID 43678951
4-[(pyridin-3-ylmethylamino)methyl]benzonitrile
CID 28671240
4-[[(6-chloro-2-oxo-1H-quinolin-3-yl)methylamino]methyl]benzonitrile
CID 155527494

Frequently Asked Questions

What is the IUPAC name of 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile?
The IUPAC name of 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile (CID 169147026) is 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile?
The canonical SMILES for 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile is COc1nc2c(Cl)nccc2cc1CNCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile?
The InChIKey is ZCGMLRJJOYMQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c1-24-18-15(8-14-6-7-22-17(19)16(14)23-18)11-21-10-13-4-2-12(9-20)3-5-13/h2-8,21H,10-11H2,1H3.
What are the key properties of 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile?
4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile has a molecular weight of 338.80 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(8-chloro-2-methoxy-1,7-naphthyridin-3-yl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 169147026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).