2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine

C16H20N2O — CID 115126731

IUPAC2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
SMILESCOc1ccc(CNc2cc(C)c(C)cc2N)cc1
InChIInChI=1S/C16H20N2O/c1-11-8-15(17)16(9-12(11)2)18-10-13-4-6-14(19-3)7-5-13/h4-9,18H,10,17H2,1-3H3
InChIKeyGFFUASNZOZALBW-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.51
Rot. Bonds4

About 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine

2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine (PubChem CID 115126731) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
PubChem CID115126731
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
SMILESCOc1ccc(CNc2cc(C)c(C)cc2N)cc1
InChIInChI=1S/C16H20N2O/c1-11-8-15(17)16(9-12(11)2)18-10-13-4-6-14(19-3)7-5-13/h4-9,18H,10,17H2,1-3H3
InChIKeyGFFUASNZOZALBW-UHFFFAOYSA-N
XLogP3.51
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(4-methoxyphenyl)methyl]-4-methylbenzene-1,2-diamine;hydrochloride
CID 91826509
4-bromo-2-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343343
4-bromo-1-N-[(4-methoxyphenyl)methyl]benzene-1,2-diamine
CID 28903349
4-amino-3-[(4-methoxyphenyl)methylamino]benzonitrile
CID 104711379
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
N-[(4-methoxyphenyl)methyl]-3,4-dimethylaniline
CID 775241
2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83001192
2-N-[(4-methoxyphenyl)methyl]-5-methylpyridine-2,4-diamine
CID 83265796
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
CID 13230181
1-[3-amino-4-[(4-methoxyphenyl)methylamino]phenyl]-2-hydroxyethanone
CID 70645632
2-fluoro-N-[(4-methoxyphenyl)methyl]-5-methylaniline
CID 28968417
N-[(4-aminophenyl)methyl]-2-chloro-4-methoxyaniline
CID 115212369

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine?
The IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine (CID 115126731) is 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine?
The canonical SMILES for 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine is COc1ccc(CNc2cc(C)c(C)cc2N)cc1.
What is the InChIKey of 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine?
The InChIKey is GFFUASNZOZALBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-11-8-15(17)16(9-12(11)2)18-10-13-4-6-14(19-3)7-5-13/h4-9,18H,10,17H2,1-3H3.
What are the key properties of 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine?
2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine has a molecular weight of 256.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 115126731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).