1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine

C10H15N3O3 — CID 63731081

IUPAC1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
SMILESCOc1cc(NCC(C)N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3/c1-7(11)6-12-8-3-4-9(13(14)15)10(5-8)16-2/h3-5,7,12H,6,11H2,1-2H3
InChIKeyBWSTZRUJFFARGJ-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.36
Rot. Bonds5

About 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine

1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine (PubChem CID 63731081) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
PubChem CID63731081
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Name1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine
SMILESCOc1cc(NCC(C)N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O3/c1-7(11)6-12-8-3-4-9(13(14)15)10(5-8)16-2/h3-5,7,12H,6,11H2,1-2H3
InChIKeyBWSTZRUJFFARGJ-UHFFFAOYSA-N
XLogP1.36
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-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

1-N-(4-nitro-3-propoxyphenyl)propane-1,2-diamine
CID 63731293
N-(2-cyclopropylpropyl)-3-methoxy-4-nitroaniline
CID 115657198
2-N,2-N-dimethyl-1-N-(4-nitro-3-propan-2-yloxyphenyl)propane-1,2-diamine
CID 83012694
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
N-butan-2-yl-3-(3-methoxy-4-nitroanilino)propanamide
CID 63671283
3-methoxy-N-(2-methylpentan-3-yl)-4-nitroaniline
CID 55232742
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
3-(3-methoxy-4-nitroanilino)butanamide
CID 115684995
3-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-4-nitroaniline
CID 102913757
3-methoxy-4-nitro-N-pent-4-ynylaniline
CID 103704458
N-(2-methoxyethyl)-N'-(3-methoxy-4-nitrophenyl)ethane-1,2-diamine
CID 83030913

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine (CID 63731081) is 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine is COc1cc(NCC(C)N)ccc1[N+](=O)[O-].
What is the InChIKey of 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine?
The InChIKey is BWSTZRUJFFARGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-7(11)6-12-8-3-4-9(13(14)15)10(5-8)16-2/h3-5,7,12H,6,11H2,1-2H3.
What are the key properties of 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine?
1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine has a molecular weight of 225.25 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methoxy-4-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 63731081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).