5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile

C17H19N3O — CID 65339662

IUPAC5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN(C)Cc2ccccc2N)cc1C#N
InChIInChI=1S/C17H19N3O/c1-20(12-14-5-3-4-6-16(14)19)11-13-7-8-17(21-2)15(9-13)10-18/h3-9H,11-12,19H2,1-2H3
InChIKeyHKTQRSQRZYUNLH-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.78
Rot. Bonds5

About 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile

5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile (PubChem CID 65339662) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
PubChem CID65339662
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
SMILESCOc1ccc(CN(C)Cc2ccccc2N)cc1C#N
InChIInChI=1S/C17H19N3O/c1-20(12-14-5-3-4-6-16(14)19)11-13-7-8-17(21-2)15(9-13)10-18/h3-9H,11-12,19H2,1-2H3
InChIKeyHKTQRSQRZYUNLH-UHFFFAOYSA-N
XLogP2.78
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.78
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

5-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 65344353
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061
4-[[(2-bromophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788068
2-methoxy-5-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 65344446
5-[[cyclopropyl(methyl)amino]methyl]-2-methoxybenzonitrile
CID 65344253
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
2-chloro-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 61420544
2-[4-[(3,4-dimethoxyphenyl)methyl-methylamino]butyl]aniline
CID 54036285
3-[(3-cyano-4-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 103829256
2-methoxy-5-[[methyl-[(1-methylimidazol-2-yl)methyl]amino]methyl]benzonitrile
CID 65344219
5-[2-(dimethylamino)ethyl]-2-methoxybenzonitrile
CID 117292810
5-(aminomethyl)-2-methoxybenzonitrile;hydrochloride
CID 71756830

Frequently Asked Questions

What is the IUPAC name of 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile?
The IUPAC name of 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile (CID 65339662) is 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile is COc1ccc(CN(C)Cc2ccccc2N)cc1C#N.
What is the InChIKey of 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile?
The InChIKey is HKTQRSQRZYUNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-20(12-14-5-3-4-6-16(14)19)11-13-7-8-17(21-2)15(9-13)10-18/h3-9H,11-12,19H2,1-2H3.
What are the key properties of 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile?
5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 65339662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).