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

C17H19N3O — CID 80739121

IUPAC3-[(3-amino-5-propoxyanilino)methyl]benzonitrile
SMILESCCCOc1cc(N)cc(NCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H19N3O/c1-2-6-21-17-9-15(19)8-16(10-17)20-12-14-5-3-4-13(7-14)11-18/h3-5,7-10,20H,2,6,12,19H2,1H3
InChIKeyCLTSYNNIWHELLD-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.54
Rot. Bonds6

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

3-[(3-amino-5-propoxyanilino)methyl]benzonitrile (PubChem CID 80739121) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(3-amino-5-propoxyanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(3-amino-5-propoxyanilino)methyl]benzonitrile
PubChem CID80739121
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[(3-amino-5-propoxyanilino)methyl]benzonitrile
SMILESCCCOc1cc(N)cc(NCc2cccc(C#N)c2)c1
InChIInChI=1S/C17H19N3O/c1-2-6-21-17-9-15(19)8-16(10-17)20-12-14-5-3-4-13(7-14)11-18/h3-5,7-10,20H,2,6,12,19H2,1H3
InChIKeyCLTSYNNIWHELLD-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

4-[(3-amino-5-propoxyanilino)methyl]benzonitrile
CID 80739311
3-[(3-propoxyanilino)methyl]benzonitrile
CID 43435811
3-N-[(3,4-difluorophenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80738657
propyl 4-[(3-cyanophenyl)methylamino]benzoate
CID 78822819
3-N-[(2-methylphenyl)methyl]-5-propoxybenzene-1,3-diamine
CID 80730750
[3-[(3-amino-5-ethoxyanilino)methyl]phenyl]methanol
CID 107231766
3-bromo-4-[(3-propoxyphenyl)methylamino]benzonitrile
CID 63444091
3-[(5-chloro-2-propoxyanilino)methyl]benzonitrile
CID 60934911
1-(3-cyanophenyl)-N-[(4-propoxyphenyl)methyl]methanesulfonamide
CID 87032785
2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
CID 43711069
N-[(3-ethoxyphenyl)methyl]-3-propoxyaniline
CID 54800526
3-butoxy-N-[(3-propoxyphenyl)methyl]aniline
CID 54800692

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-5-propoxyanilino)methyl]benzonitrile?
The IUPAC name of 3-[(3-amino-5-propoxyanilino)methyl]benzonitrile (CID 80739121) is 3-[(3-amino-5-propoxyanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(3-amino-5-propoxyanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(3-amino-5-propoxyanilino)methyl]benzonitrile is CCCOc1cc(N)cc(NCc2cccc(C#N)c2)c1.
What is the InChIKey of 3-[(3-amino-5-propoxyanilino)methyl]benzonitrile?
The InChIKey is CLTSYNNIWHELLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-2-6-21-17-9-15(19)8-16(10-17)20-12-14-5-3-4-13(7-14)11-18/h3-5,7-10,20H,2,6,12,19H2,1H3.
What are the key properties of 3-[(3-amino-5-propoxyanilino)methyl]benzonitrile?
3-[(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 3-[(3-amino-5-propoxyanilino)methyl]benzonitrile is sourced from PubChem (CID 80739121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).