2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine

C15H18N2O2 — CID 13230181

IUPAC2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2ccccc2)cc1OC
InChIInChI=1S/C15H18N2O2/c1-18-14-8-12(16)13(9-15(14)19-2)17-10-11-6-4-3-5-7-11/h3-9,17H,10,16H2,1-2H3
InChIKeyAISPKEHXGKXJHE-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.90
Rot. Bonds5

About 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine

2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine (PubChem CID 13230181) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
PubChem CID13230181
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2ccccc2)cc1OC
InChIInChI=1S/C15H18N2O2/c1-18-14-8-12(16)13(9-15(14)19-2)17-10-11-6-4-3-5-7-11/h3-9,17H,10,16H2,1-2H3
InChIKeyAISPKEHXGKXJHE-UHFFFAOYSA-N
XLogP2.90
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[(4-chlorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83001192
N-benzyl-4,5-dimethoxy-2-methylaniline
CID 43230212
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
2-N-[(3,4-difluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
CID 83004452
1-N-benzyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63591848
2-N-benzyl-4,5-difluorobenzene-1,2-diamine
CID 130536602
N-benzyl-2-methoxy-4-methylaniline
CID 54865649
4-methoxy-1-N-phenyl-5-phenylmethoxybenzene-1,2-diamine
CID 72699042
2-N-[(4-methoxyphenyl)methyl]-4,5-dimethylbenzene-1,2-diamine
CID 115126731
2-(2-amino-4,5-dimethoxyphenyl)-N-benzylacetamide
CID 154144310
N-benzyl-5-methoxy-2-methylpyridin-4-amine
CID 106660226
N-benzyl-2,6-dimethoxy-4-methylaniline
CID 140970852

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine?
The IUPAC name of 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine (CID 13230181) is 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine is COc1cc(N)c(NCc2ccccc2)cc1OC.
What is the InChIKey of 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine?
The InChIKey is AISPKEHXGKXJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-18-14-8-12(16)13(9-15(14)19-2)17-10-11-6-4-3-5-7-11/h3-9,17H,10,16H2,1-2H3.
What are the key properties of 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine?
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine has a molecular weight of 258.32 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine is sourced from PubChem (CID 13230181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).