2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile

C17H19N3O — CID 81300526

IUPAC2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile
SMILESCCN(Cc1cccc(N)c1)c1cc(OC)ccc1C#N
InChIInChI=1S/C17H19N3O/c1-3-20(12-13-5-4-6-15(19)9-13)17-10-16(21-2)8-7-14(17)11-18/h4-10H,3,12,19H2,1-2H3
InChIKeySXGDGKJRGHQLDK-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.18
Rot. Bonds5

About 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile

2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile (PubChem CID 81300526) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile
PubChem CID81300526
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile
SMILESCCN(Cc1cccc(N)c1)c1cc(OC)ccc1C#N
InChIInChI=1S/C17H19N3O/c1-3-20(12-13-5-4-6-15(19)9-13)17-10-16(21-2)8-7-14(17)11-18/h4-10H,3,12,19H2,1-2H3
InChIKeySXGDGKJRGHQLDK-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile?
The IUPAC name of 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile (CID 81300526) is 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile?
The canonical SMILES for 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile is CCN(Cc1cccc(N)c1)c1cc(OC)ccc1C#N.
What is the InChIKey of 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile?
The InChIKey is SXGDGKJRGHQLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-20(12-13-5-4-6-15(19)9-13)17-10-16(21-2)8-7-14(17)11-18/h4-10H,3,12,19H2,1-2H3.
What are the key properties of 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile?
2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-ethylamino]-4-methoxybenzonitrile is sourced from PubChem (CID 81300526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).