3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine

C13H19N3O3 — CID 66196290

IUPAC3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-3-19-12-7-10(14)13(12)15-9-5-4-8(2)11(6-9)16(17)18/h4-6,10,12-13,15H,3,7,14H2,1-2H3
InChIKeyRIVNIKHYOCZTMW-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.82
Rot. Bonds5

About 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine

3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine (PubChem CID 66196290) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine
PubChem CID66196290
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine
SMILESCCOC1CC(N)C1Nc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-3-19-12-7-10(14)13(12)15-9-5-4-8(2)11(6-9)16(17)18/h4-6,10,12-13,15H,3,7,14H2,1-2H3
InChIKeyRIVNIKHYOCZTMW-UHFFFAOYSA-N
XLogP1.82
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.82
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'}

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Related Compounds

2-N-(2,3-difluoro-6-nitrophenyl)-3-ethoxycyclobutane-1,2-diamine
CID 66196688
4-[(2-amino-4-ethoxycyclobutyl)amino]-3-nitrobenzonitrile
CID 66195148
1-ethyl-3-(4-methyl-3-nitroanilino)pyrrolidine-2,5-dione
CID 43411357
1-N-(4-methyl-3-nitrophenyl)cyclopentane-1,2-diamine
CID 63252271
N-(2-amino-4-ethoxycyclobutyl)-5-methyl-2-nitrobenzamide
CID 66197030
3-(4-methyl-3-nitroanilino)-1-propylpyrrolidine-2,5-dione
CID 43636508
3-ethoxy-2-N-(4-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
CID 79883582
4-[(2-amino-4-ethoxycyclobutyl)amino]-N,N-dimethylbenzenesulfonamide
CID 66195914
3-ethoxy-2-N-(5-nitro-2-pyridinyl)cyclobutane-1,2-diamine
CID 66196866
3-ethoxy-2-N-(6-methylpyridazin-3-yl)cyclobutane-1,2-diamine
CID 66196104
3-ethoxy-2-N-(5-nitro-1,3-benzoxazol-2-yl)cyclobutane-1,2-diamine
CID 79883580
4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
CID 63887958

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine?
The IUPAC name of 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine (CID 66196290) is 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine.
What is the SMILES notation for 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine?
The canonical SMILES for 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine is CCOC1CC(N)C1Nc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine?
The InChIKey is RIVNIKHYOCZTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-19-12-7-10(14)13(12)15-9-5-4-8(2)11(6-9)16(17)18/h4-6,10,12-13,15H,3,7,14H2,1-2H3.
What are the key properties of 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine?
3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine has a molecular weight of 265.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-2-N-(4-methyl-3-nitrophenyl)cyclobutane-1,2-diamine is sourced from PubChem (CID 66196290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).