4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile

C16H18N4O — CID 62981083

IUPAC4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile
SMILESCCCOc1nc(N(C)c2ccc(C#N)cc2)ccc1N
InChIInChI=1S/C16H18N4O/c1-3-10-21-16-14(18)8-9-15(19-16)20(2)13-6-4-12(11-17)5-7-13/h4-9H,3,10,18H2,1-2H3
InChIKeyWBJDKFVLXGSDKD-UHFFFAOYSA-N
MW282.35 g/mol
LogP3.09
Rot. Bonds5

About 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile

4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile (PubChem CID 62981083) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile
PubChem CID62981083
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile
SMILESCCCOc1nc(N(C)c2ccc(C#N)cc2)ccc1N
InChIInChI=1S/C16H18N4O/c1-3-10-21-16-14(18)8-9-15(19-16)20(2)13-6-4-12(11-17)5-7-13/h4-9H,3,10,18H2,1-2H3
InChIKeyWBJDKFVLXGSDKD-UHFFFAOYSA-N
XLogP3.09
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(5-amino-6-ethoxy-2-pyridinyl)-methylamino]benzonitrile
CID 62981428
2-N-[2-(dimethylamino)ethyl]-2-N-methyl-6-propoxypyridine-2,5-diamine
CID 63694450
3-[(5-amino-6-propoxy-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 54988134
2-N-ethyl-2-N-phenyl-6-propoxypyridine-2,5-diamine
CID 43260685
2-N-methyl-2-N-(2-phenylethyl)-6-propoxypyridine-2,5-diamine
CID 65482936
3-[(5-amino-6-propoxy-2-pyridinyl)-(2-methoxyethyl)amino]propanenitrile
CID 63285578
4-[(6-aminoquinolin-2-yl)-methylamino]benzonitrile
CID 62981426
2-N-methyl-2-N-(2-methylbutyl)-6-propoxypyridine-2,5-diamine
CID 43295635
2-N-benzyl-2-N-methyl-6-propoxypyridine-2,5-diamine
CID 43260749
4-[(5-amino-6-propoxy-2-pyridinyl)amino]-3-chlorobenzonitrile
CID 107807065
3-[(5-amino-6-propoxy-2-pyridinyl)oxy]benzonitrile
CID 43262343
2-N-methyl-6-propoxy-2-N-(2-pyridin-2-ylethyl)pyridine-2,5-diamine
CID 43260799

Frequently Asked Questions

What is the IUPAC name of 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile?
The IUPAC name of 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile (CID 62981083) is 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile.
What is the SMILES notation for 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile?
The canonical SMILES for 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile is CCCOc1nc(N(C)c2ccc(C#N)cc2)ccc1N.
What is the InChIKey of 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile?
The InChIKey is WBJDKFVLXGSDKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-3-10-21-16-14(18)8-9-15(19-16)20(2)13-6-4-12(11-17)5-7-13/h4-9H,3,10,18H2,1-2H3.
What are the key properties of 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile?
4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-amino-6-propoxy-2-pyridinyl)-methylamino]benzonitrile is sourced from PubChem (CID 62981083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).