3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile

C17H19N3O — CID 29042087

IUPAC3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
SMILESCOc1ccc(CN(CCC#N)c2ccccc2)cc1N
InChIInChI=1S/C17H19N3O/c1-21-17-9-8-14(12-16(17)19)13-20(11-5-10-18)15-6-3-2-4-7-15/h2-4,6-9,12H,5,11,13,19H2,1H3
InChIKeyHBHRSCOMOBQIOR-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.20
Rot. Bonds6

About 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile

3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile (PubChem CID 29042087) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile.

Molecular Properties

Compound Name3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
PubChem CID29042087
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile
SMILESCOc1ccc(CN(CCC#N)c2ccccc2)cc1N
InChIInChI=1S/C17H19N3O/c1-21-17-9-8-14(12-16(17)19)13-20(11-5-10-18)15-6-3-2-4-7-15/h2-4,6-9,12H,5,11,13,19H2,1H3
InChIKeyHBHRSCOMOBQIOR-UHFFFAOYSA-N
XLogP3.20
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[N-[(5-bromo-2-methoxyphenyl)methyl]anilino]propanenitrile
CID 60688873
3-[(3-amino-4-methoxyphenyl)methyl-cyclopropylamino]propanenitrile
CID 54996361
5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline
CID 59540456
3-[N-[(4-iodophenyl)methyl]anilino]propanenitrile
CID 65479429
3-[N-[(4-bromophenyl)methyl]anilino]propanenitrile
CID 24690785
3-[[N-(2-cyanoethyl)anilino]methyl]benzonitrile
CID 24710281
3-[N-[(3,5-difluorophenyl)methyl]anilino]propanenitrile
CID 105403421
2-[(3-amino-4-methoxyphenyl)methyl-benzylamino]ethanol
CID 62114410
3-[N-[2-(3-methoxyphenyl)ethyl]anilino]propanenitrile
CID 20552649
5-[(N-ethylanilino)methyl]-2,3-dimethoxyaniline
CID 82183962
5-(diethylaminomethyl)-2-methoxyaniline
CID 29272603
3-[N-(2-cyanoethyl)-3-methoxyanilino]propanenitrile
CID 4243106

Frequently Asked Questions

What is the IUPAC name of 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile?
The IUPAC name of 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile (CID 29042087) is 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile.
What is the SMILES notation for 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile?
The canonical SMILES for 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile is COc1ccc(CN(CCC#N)c2ccccc2)cc1N.
What is the InChIKey of 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile?
The InChIKey is HBHRSCOMOBQIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-21-17-9-8-14(12-16(17)19)13-20(11-5-10-18)15-6-3-2-4-7-15/h2-4,6-9,12H,5,11,13,19H2,1H3.
What are the key properties of 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile?
3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile has a molecular weight of 281.36 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[(3-amino-4-methoxyphenyl)methyl]anilino]propanenitrile is sourced from PubChem (CID 29042087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).