1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine

C13H19N3O3 — CID 79458282

IUPAC1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCCC(N)C1
InChIInChI=1S/C13H19N3O3/c1-19-13-6-5-11(16(17)18)8-12(13)15-10-4-2-3-9(14)7-10/h5-6,8-10,15H,2-4,7,14H2,1H3
InChIKeyITCSXZCIJSKCGU-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.29
Rot. Bonds4

About 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine

1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine (PubChem CID 79458282) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
PubChem CID79458282
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine
SMILESCOc1ccc([N+](=O)[O-])cc1NC1CCCC(N)C1
InChIInChI=1S/C13H19N3O3/c1-19-13-6-5-11(16(17)18)8-12(13)15-10-4-2-3-9(14)7-10/h5-6,8-10,15H,2-4,7,14H2,1H3
InChIKeyITCSXZCIJSKCGU-UHFFFAOYSA-N
XLogP2.29
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.29
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-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-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-(2-methyl-5-nitrophenyl)cyclohexane-1,3-diamine
CID 79458653
2-methoxy-N-(3-methoxycyclohexyl)-4-nitroaniline
CID 103826250
N-(2-methoxy-5-nitrophenyl)-1,1-dioxothian-4-amine
CID 43717817
1-N-(4-nitrophenyl)cyclohexane-1,3-diamine
CID 79459238
1-N-[5-[(dimethylamino)methyl]-2-methoxyphenyl]cyclohexane-1,3-diamine
CID 79458843
N-(2-methoxy-5-nitrophenyl)-2,2-dimethyl-1,3-dioxan-5-amine
CID 106658389
N-(2-methoxy-5-nitrophenyl)-4-methylthiolan-3-amine
CID 114285156
2-(cyclooctylamino)-N-(2-methoxy-5-nitrophenyl)acetamide
CID 9265449
3-N-(2-fluoro-4-nitrophenyl)cyclopentane-1,3-diamine
CID 79461374
2-[(3-aminocyclopentyl)amino]-5-nitrobenzonitrile
CID 79462010
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
N-(2-methoxy-4-nitrophenyl)oxepan-4-amine
CID 65081486

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine?
The IUPAC name of 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine (CID 79458282) is 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine is COc1ccc([N+](=O)[O-])cc1NC1CCCC(N)C1.
What is the InChIKey of 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine?
The InChIKey is ITCSXZCIJSKCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-13-6-5-11(16(17)18)8-12(13)15-10-4-2-3-9(14)7-10/h5-6,8-10,15H,2-4,7,14H2,1H3.
What are the key properties of 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine?
1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine has a molecular weight of 265.31 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxy-5-nitrophenyl)cyclohexane-1,3-diamine is sourced from PubChem (CID 79458282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).