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

C13H19N3O3 — CID 102738670

IUPACtrans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine
SMILESCOc1cc(N[C@@H]2CCCC[C@H]2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-19-11-7-9(6-10(8-11)16(17)18)15-13-5-3-2-4-12(13)14/h6-8,12-13,15H,2-5,14H2,1H3/t12-,13-/m1/s1
InChIKeyVARQATMDIFXEOX-CHWSQXEVSA-N
MW265.31 g/mol
LogP2.29
Rot. Bonds4

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

trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine (PubChem CID 102738670) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine
PubChem CID102738670
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametrans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine
SMILESCOc1cc(N[C@@H]2CCCC[C@H]2N)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-19-11-7-9(6-10(8-11)16(17)18)15-13-5-3-2-4-12(13)14/h6-8,12-13,15H,2-5,14H2,1H3/t12-,13-/m1/s1
InChIKeyVARQATMDIFXEOX-CHWSQXEVSA-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 trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-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

N-(3-ethyl-2-methylcyclopentyl)-3-methoxy-5-nitroaniline
CID 80724343
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
3-(3-methoxy-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 80743015
2-[(3-methoxy-5-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
CID 81154660
N-(2-methylcyclohexyl)-3-nitro-5-propoxyaniline
CID 80732060
trans-(1R,2R)-2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453752
trans-(1R,2R)-2-N-(3-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 93453599
2-N-(2-methyl-4-nitrophenyl)cyclohexane-1,2-diamine
CID 54905535
ethyl 3-(3-methoxy-5-nitroanilino)cyclobutane-1-carboxylate
CID 142476778
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
cis-(1R,2S)-2-N-(2,4-dinitrophenyl)cyclohexane-1,2-diamine
CID 40507750

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine (CID 102738670) is trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine is COc1cc(N[C@@H]2CCCC[C@H]2N)cc([N+](=O)[O-])c1.
What is the InChIKey of trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine?
The InChIKey is VARQATMDIFXEOX-CHWSQXEVSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-11-7-9(6-10(8-11)16(17)18)15-13-5-3-2-4-12(13)14/h6-8,12-13,15H,2-5,14H2,1H3/t12-,13-/m1/s1.
What are the key properties of trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-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 trans-(1R,2R)-2-N-(3-methoxy-5-nitrophenyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 102738670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).