5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile

C16H17N3O — CID 107845117

IUPAC5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cccc(CCNc2ccc(N)cc2C#N)c1
InChIInChI=1S/C16H17N3O/c1-20-15-4-2-3-12(9-15)7-8-19-16-6-5-14(18)10-13(16)11-17/h2-6,9-10,19H,7-8,18H2,1H3
InChIKeyCWDCJHFBDDFYPW-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.80
Rot. Bonds5

About 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile

5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile (PubChem CID 107845117) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile
PubChem CID107845117
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile
SMILESCOc1cccc(CCNc2ccc(N)cc2C#N)c1
InChIInChI=1S/C16H17N3O/c1-20-15-4-2-3-12(9-15)7-8-19-16-6-5-14(18)10-13(16)11-17/h2-6,9-10,19H,7-8,18H2,1H3
InChIKeyCWDCJHFBDDFYPW-UHFFFAOYSA-N
XLogP2.80
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-(3-methoxyphenyl)ethyl]benzene-1,2-diamine
CID 107844845
5-amino-2-[2-(4-hydroxyphenyl)ethylamino]benzonitrile
CID 61297301
5-amino-2-[(3-methoxyphenyl)methoxy]benzonitrile
CID 55134763
3-amino-5-[2-(3-methoxyphenyl)ethylamino]-1,2-thiazole-4-carbonitrile
CID 107855816
5-amino-2-(2-phenoxyethylamino)benzonitrile
CID 55013137
3-N-[2-(3-methoxyphenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 107844867
methyl 3-(4-amino-2-cyanoanilino)propanoate
CID 61295014
5-amino-2-(2-hydroxyethylamino)benzonitrile
CID 15827829
5-amino-2-(2-methylsulfanylethylamino)benzonitrile
CID 63983327
3-N-[(3-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 62589428
2-(cyanomethylamino)-5-methoxybenzonitrile
CID 86711312
3-[2-(3-methoxyphenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234271

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile?
The IUPAC name of 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile (CID 107845117) is 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile?
The canonical SMILES for 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile is COc1cccc(CCNc2ccc(N)cc2C#N)c1.
What is the InChIKey of 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile?
The InChIKey is CWDCJHFBDDFYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-20-15-4-2-3-12(9-15)7-8-19-16-6-5-14(18)10-13(16)11-17/h2-6,9-10,19H,7-8,18H2,1H3.
What are the key properties of 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile?
5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(3-methoxyphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 107845117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).