2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine

C16H19N3O3 — CID 91741665

IUPAC2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])cc2)c(C)cc1N(C)C
InChIInChI=1S/C16H19N3O3/c1-11-9-15(18(2)3)16(22-4)10-14(11)17-12-5-7-13(8-6-12)19(20)21/h5-10,17H,1-4H3
InChIKeyPVRQGXWBDDECOZ-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.72
Rot. Bonds5

About 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine

2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine (PubChem CID 91741665) has the molecular formula C16H19N3O3 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine
PubChem CID91741665
Molecular FormulaC16H19N3O3
Molecular Weight301.35 g/mol
Exact Mass301.14
IUPAC Name2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine
SMILESCOc1cc(Nc2ccc([N+](=O)[O-])cc2)c(C)cc1N(C)C
InChIInChI=1S/C16H19N3O3/c1-11-9-15(18(2)3)16(22-4)10-14(11)17-12-5-7-13(8-6-12)19(20)21/h5-10,17H,1-4H3
InChIKeyPVRQGXWBDDECOZ-UHFFFAOYSA-N
XLogP3.72
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-iodo-2-methyl-N-(4-nitrophenyl)aniline
CID 4763873
2-methoxy-N,N,4,5-tetramethylaniline
CID 117043608
4-methoxy-2-nitro-N-(4-nitrophenyl)aniline
CID 86676152
1-[5-ethyl-2-methoxy-4-[2-(4-methylphenyl)hydrazinyl]phenyl]-2-(4-nitrophenyl)hydrazine
CID 169215069
1-N-(4-methoxyphenyl)-4-nitrobenzene-1,2-diamine
CID 12643556
N-(3-methoxy-4-methylphenyl)-4-nitrobenzenesulfonamide
CID 170925249
1-(2-methyl-4-nitrophenyl)-2-(4-nitrophenyl)hydrazine
CID 57020323
4,5-dimethoxy-2-nitro-N-phenylaniline
CID 22004113
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
4-methyl-N-(2-methyl-5-nitrophenyl)-3-nitroaniline
CID 170118098
4-(2-methyl-4-nitroanilino)benzoic acid
CID 43358878
N'-(4-chloro-2-methoxy-5-methylphenyl)-N-(4-nitrophenyl)oxamide
CID 108513231

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine?
The IUPAC name of 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine (CID 91741665) is 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine.
What is the SMILES notation for 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine?
The canonical SMILES for 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine is COc1cc(Nc2ccc([N+](=O)[O-])cc2)c(C)cc1N(C)C.
What is the InChIKey of 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine?
The InChIKey is PVRQGXWBDDECOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3/c1-11-9-15(18(2)3)16(22-4)10-14(11)17-12-5-7-13(8-6-12)19(20)21/h5-10,17H,1-4H3.
What are the key properties of 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine?
2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine has a molecular weight of 301.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-N,1-N,5-trimethyl-4-N-(4-nitrophenyl)benzene-1,4-diamine is sourced from PubChem (CID 91741665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).