3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile

C17H19N3O — CID 63675919

IUPAC3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile
SMILESCCOc1cc(N(C)Cc2cccc(C#N)c2)ccc1N
InChIInChI=1S/C17H19N3O/c1-3-21-17-10-15(7-8-16(17)19)20(2)12-14-6-4-5-13(9-14)11-18/h4-10H,3,12,19H2,1-2H3
InChIKeySLLKUTQWHJSNEU-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.18
Rot. Bonds5

About 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile

3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile (PubChem CID 63675919) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile.

Molecular Properties

Compound Name3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile
PubChem CID63675919
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile
SMILESCCOc1cc(N(C)Cc2cccc(C#N)c2)ccc1N
InChIInChI=1S/C17H19N3O/c1-3-21-17-10-15(7-8-16(17)19)20(2)12-14-6-4-5-13(9-14)11-18/h4-10H,3,12,19H2,1-2H3
InChIKeySLLKUTQWHJSNEU-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': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-4-N-[(3-methoxyphenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 63671838
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440
4-N-methyl-4-N-[(3-methylphenyl)methyl]-2-propoxybenzene-1,4-diamine
CID 63671361
3-[[[6-[(1R)-1-hydroxypropyl]-3-pyridinyl]-methylamino]methyl]benzonitrile
CID 103938713
3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 62971110
2-ethoxy-4-N-[(2-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 63672171
3-[(3-amino-4-bromophenyl)methyl-methylamino]benzonitrile
CID 115557175
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
3-[[(6-acetyl-3-pyridinyl)-methylamino]methyl]benzonitrile
CID 83119462
2-ethoxy-4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63672184
3-[(2-amino-5-methylphenoxy)methyl]benzonitrile
CID 24706881
3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 55152648

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile?
The IUPAC name of 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile (CID 63675919) is 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile.
What is the SMILES notation for 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile?
The canonical SMILES for 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile is CCOc1cc(N(C)Cc2cccc(C#N)c2)ccc1N.
What is the InChIKey of 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile?
The InChIKey is SLLKUTQWHJSNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-21-17-10-15(7-8-16(17)19)20(2)12-14-6-4-5-13(9-14)11-18/h4-10H,3,12,19H2,1-2H3.
What are the key properties of 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile?
3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile 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 3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile is sourced from PubChem (CID 63675919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).