3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine

C45H53N9O7 — CID 159125409

IUPAC3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine
SMILESCOc1cc(/N=N/c2ccc(C)c(C)c2)ccc1[N+](=O)[O-].COc1cc(N)ccc1N.COc1cc(NNc2ccc(C)c(C)c2)ccc1[N+](=O)[O-].Cc1ccc(N)cc1C
InChIInChI=1S/C15H17N3O3.C15H15N3O3.C8H11N.C7H10N2O/c2*1-10-4-5-12(8-11(10)2)16-17-13-6-7-14(18(19)20)15(9-13)21-3;1-6-3-4-8(9)5-7(6)2;1-10-7-4-5(8)2-3-6(7)9/h4-9,16-17H,1-3H3;4-9H,1-3H3;3-5H,9H2,1-2H3;2-4H,8-9H2,1H3/b;17-16+;;
InChIKeyKGFDFCVETLRJMS-KLSREMLSSA-N
MW831.97 g/mol
LogP11.04
Rot. Bonds10

About 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine

3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine (PubChem CID 159125409) has the molecular formula C45H53N9O7 and a molecular weight of 831.97 g/mol. Its IUPAC name is 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine.

Molecular Properties

Compound Name3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine
PubChem CID159125409
Molecular FormulaC45H53N9O7
Molecular Weight831.97 g/mol
Exact Mass831.41
IUPAC Name3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine
SMILESCOc1cc(/N=N/c2ccc(C)c(C)c2)ccc1[N+](=O)[O-].COc1cc(N)ccc1N.COc1cc(NNc2ccc(C)c(C)c2)ccc1[N+](=O)[O-].Cc1ccc(N)cc1C
InChIInChI=1S/C15H17N3O3.C15H15N3O3.C8H11N.C7H10N2O/c2*1-10-4-5-12(8-11(10)2)16-17-13-6-7-14(18(19)20)15(9-13)21-3;1-6-3-4-8(9)5-7(6)2;1-10-7-4-5(8)2-3-6(7)9/h4-9,16-17H,1-3H3;4-9H,1-3H3;3-5H,9H2,1-2H3;2-4H,8-9H2,1H3/b;17-16+;;
InChIKeyKGFDFCVETLRJMS-KLSREMLSSA-N
XLogP11.04
TPSA240.81 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.97
LogP ≤ 511.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(3,4-dimethylphenyl)diazenyl]-3-methoxyaniline
CID 118049560
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-acetyl-N-[4-[(4-amino-3-methoxyphenyl)diazenyl]-2,6-dimethylphenyl]acetamide
CID 88816585
4-[(4-amino-3-nitrophenyl)diazenyl]-2-nitroaniline
CID 165358995
N-(3-methoxy-4-nitrophenyl)-2,5-dimethylpyrrol-1-amine
CID 79106267
2-(3-methoxy-4-nitroanilino)-N-methylethanesulfonamide
CID 106337823
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
N-(4-fluorophenyl)-3-methoxy-4-nitroaniline
CID 165348720
N-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methoxy-4-nitroaniline
CID 133320662
4-N-(3-methoxy-4-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111166
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
CID 63731081

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine?
The IUPAC name of 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine (CID 159125409) is 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine.
What is the SMILES notation for 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine?
The canonical SMILES for 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine is COc1cc(/N=N/c2ccc(C)c(C)c2)ccc1[N+](=O)[O-].COc1cc(N)ccc1N.COc1cc(NNc2ccc(C)c(C)c2)ccc1[N+](=O)[O-].Cc1ccc(N)cc1C.
What is the InChIKey of 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine?
The InChIKey is KGFDFCVETLRJMS-KLSREMLSSA-N. The full InChI is InChI=1S/C15H17N3O3.C15H15N3O3.C8H11N.C7H10N2O/c2*1-10-4-5-12(8-11(10)2)16-17-13-6-7-14(18(19)20)15(9-13)21-3;1-6-3-4-8(9)5-7(6)2;1-10-7-4-5(8)2-3-6(7)9/h4-9,16-17H,1-3H3;4-9H,1-3H3;3-5H,9H2,1-2H3;2-4H,8-9H2,1H3/b;17-16+;;.
What are the key properties of 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine?
3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine has a molecular weight of 831.97 g/mol, XLogP of 11.04, 10 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethylaniline;(3,4-dimethylphenyl)-(3-methoxy-4-nitrophenyl)diazene;1-(3,4-dimethylphenyl)-2-(3-methoxy-4-nitrophenyl)hydrazine;2-methoxybenzene-1,4-diamine is sourced from PubChem (CID 159125409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).