2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine

C11H17N3O4 — CID 83008002

IUPAC2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine
SMILESCOc1cc(NC(C)CN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H17N3O4/c1-7(6-12)13-8-4-10(17-2)11(18-3)5-9(8)14(15)16/h4-5,7,13H,6,12H2,1-3H3
InChIKeyOWITZULEGAWJLV-UHFFFAOYSA-N
MW255.27 g/mol
LogP1.37
Rot. Bonds6

About 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine

2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine (PubChem CID 83008002) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine
PubChem CID83008002
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine
SMILESCOc1cc(NC(C)CN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C11H17N3O4/c1-7(6-12)13-8-4-10(17-2)11(18-3)5-9(8)14(15)16/h4-5,7,13H,6,12H2,1-3H3
InChIKeyOWITZULEGAWJLV-UHFFFAOYSA-N
XLogP1.37
TPSA99.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-butan-2-yl-4,5-dimethoxy-2-nitroaniline
CID 83008526
(4,5-dimethoxy-2-nitrophenyl)hydrazine
CID 11435818
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
4,5-dimethoxy-2-nitro-N-pent-1-yn-3-ylaniline
CID 103578140
2-N-(4-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733393
2-(4,5-dimethoxy-2-nitroanilino)-N,N-dimethylpropanamide
CID 83005503
3-(4,5-dimethoxy-2-nitroanilino)pentanoic acid
CID 83005286
4,5-dimethoxy-2-nitro-N-propylaniline
CID 83008389
4,5-dimethoxy-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 83005687
4,5-dimethoxy-N-(2-methoxyethyl)-2-nitroaniline
CID 83008459
methyl N-(4,5-dimethoxy-2-nitrophenyl)carbamate
CID 110459513
1-(4,5-dimethoxy-2-nitroanilino)-2-methylpropan-2-ol
CID 83008395

Frequently Asked Questions

What is the IUPAC name of 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine (CID 83008002) is 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine is COc1cc(NC(C)CN)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine?
The InChIKey is OWITZULEGAWJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-7(6-12)13-8-4-10(17-2)11(18-3)5-9(8)14(15)16/h4-5,7,13H,6,12H2,1-3H3.
What are the key properties of 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine?
2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine has a molecular weight of 255.27 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4,5-dimethoxy-2-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 83008002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).