4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile

C16H16ClN3O — CID 107466223

IUPAC4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN(C)c2cc(Cl)ccc2N)ccc1C#N
InChIInChI=1S/C16H16ClN3O/c1-20(15-8-13(17)5-6-14(15)19)10-11-3-4-12(9-18)16(7-11)21-2/h3-8H,10,19H2,1-2H3
InChIKeyUPLQJARDZRSNLE-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.44
Rot. Bonds4

About 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile

4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile (PubChem CID 107466223) has the molecular formula C16H16ClN3O and a molecular weight of 301.78 g/mol. Its IUPAC name is 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile
PubChem CID107466223
Molecular FormulaC16H16ClN3O
Molecular Weight301.78 g/mol
Exact Mass301.10
IUPAC Name4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN(C)c2cc(Cl)ccc2N)ccc1C#N
InChIInChI=1S/C16H16ClN3O/c1-20(15-8-13(17)5-6-14(15)19)10-11-3-4-12(9-18)16(7-11)21-2/h3-8H,10,19H2,1-2H3
InChIKeyUPLQJARDZRSNLE-UHFFFAOYSA-N
XLogP3.44
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.44
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-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
4-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 115468715
4-[(2-amino-4-chlorophenyl)sulfanylmethyl]-2-methoxybenzonitrile
CID 106791459
5-chloro-2-[(4-methoxyphenyl)methyl-methylamino]benzonitrile
CID 62493898
2-[benzyl(methyl)amino]-4-chlorobenzonitrile
CID 55180617
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
2-methoxy-5-[(N,2,4-trimethylanilino)methyl]benzonitrile
CID 65343788
2-amino-3-[(3-chlorophenyl)methyl-methylamino]benzonitrile
CID 104716421
4-chloro-2-[4-(hydroxymethyl)-2-methoxyphenoxy]benzonitrile
CID 107743034
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 106788019
4-[[(2-fluorophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 106788061

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile (CID 107466223) is 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile is COc1cc(CN(C)c2cc(Cl)ccc2N)ccc1C#N.
What is the InChIKey of 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile?
The InChIKey is UPLQJARDZRSNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O/c1-20(15-8-13(17)5-6-14(15)19)10-11-3-4-12(9-18)16(7-11)21-2/h3-8H,10,19H2,1-2H3.
What are the key properties of 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile?
4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile has a molecular weight of 301.78 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-5-chloro-N-methylanilino)methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 107466223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).