4-[(3-amino-5-propoxyanilino)methyl]benzonitrile

C17H19N3O — CID 80739311

IUPAC4-[(3-amino-5-propoxyanilino)methyl]benzonitrile
SMILESCCCOc1cc(N)cc(NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H19N3O/c1-2-7-21-17-9-15(19)8-16(10-17)20-12-14-5-3-13(11-18)4-6-14/h3-6,8-10,20H,2,7,12,19H2,1H3
InChIKeyLRXTZEQXIZLNIY-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.54
Rot. Bonds6

About 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile

4-[(3-amino-5-propoxyanilino)methyl]benzonitrile (PubChem CID 80739311) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(3-amino-5-propoxyanilino)methyl]benzonitrile
PubChem CID80739311
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-[(3-amino-5-propoxyanilino)methyl]benzonitrile
SMILESCCCOc1cc(N)cc(NCc2ccc(C#N)cc2)c1
InChIInChI=1S/C17H19N3O/c1-2-7-21-17-9-15(19)8-16(10-17)20-12-14-5-3-13(11-18)4-6-14/h3-6,8-10,20H,2,7,12,19H2,1H3
InChIKeyLRXTZEQXIZLNIY-UHFFFAOYSA-N
XLogP3.54
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.54
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

3-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739121
3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80738657
3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80730750
1-(3-amino-5-propoxyanilino)-2-methylpropan-2-ol
CID 80735376
3-fluoro-4-[(4-propoxyphenyl)methylamino]benzonitrile
CID 78916050
3-[(3-propoxyanilino)methyl]benzonitrile
CID 43435811
4-[[(3-propoxyphenyl)methylamino]methyl]benzonitrile
CID 60957812
3-N-[(5-bromothiophen-2-yl)methyl]-5-propoxybenzene-1,3-diamine
CID 80735575
3-propoxy-N-[(4-propoxyphenyl)methyl]aniline
CID 54800585
3-N-(2-ethoxy-2-methylpropyl)-5-propoxybenzene-1,3-diamine
CID 114940615
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
5-propoxy-3-N-(2,3,3-trimethylbutyl)benzene-1,3-diamine
CID 83142729

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile?
The IUPAC name of 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile (CID 80739311) is 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile is CCCOc1cc(N)cc(NCc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile?
The InChIKey is LRXTZEQXIZLNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-7-21-17-9-15(19)8-16(10-17)20-12-14-5-3-13(11-18)4-6-14/h3-6,8-10,20H,2,7,12,19H2,1H3.
What are the key properties of 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile?
4-[(3-amino-5-propoxyanilino)methyl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-5-propoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 80739311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).