N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline

C13H19N3O3 — CID 103354034

IUPACN-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCC2(N)CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-2-19-12-7-10(6-11(8-12)16(17)18)15-9-13(14)4-3-5-13/h6-8,15H,2-5,9,14H2,1H3
InChIKeyZCLILLTVFAVICE-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.29
Rot. Bonds6

About N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline

N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline (PubChem CID 103354034) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
PubChem CID103354034
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC NameN-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline
SMILESCCOc1cc(NCC2(N)CCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O3/c1-2-19-12-7-10(6-11(8-12)16(17)18)15-9-13(14)4-3-5-13/h6-8,15H,2-5,9,14H2,1H3
InChIKeyZCLILLTVFAVICE-UHFFFAOYSA-N
XLogP2.29
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
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'}

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Related Compounds

3-ethoxy-N-[(2-methyloxolan-2-yl)methyl]-5-nitroaniline
CID 80724999
N'-(3-ethoxy-5-nitrophenyl)propane-1,3-diamine
CID 80737512
N-(3-ethoxy-5-nitrophenyl)hydroxylamine
CID 130500571
N-(4,4-dimethylcyclohexyl)-3-ethoxy-5-nitroaniline
CID 80732628
3-(3-ethoxy-5-nitroanilino)-2,2-dimethylpropanoic acid
CID 115427662
N-(2-cyclohexylethyl)-3-ethoxy-5-nitroaniline
CID 80733139
3-ethoxy-N-[(4-methylcyclohexyl)methyl]-5-nitroaniline
CID 80731706
N-(2,2-dicyclopropylethyl)-3-ethoxy-5-nitroaniline
CID 80731945
1-(3-ethoxy-5-nitroanilino)-3-ethylpentan-2-ol
CID 106287569
N-[(2-methyloxolan-2-yl)methyl]-3-nitro-5-propoxyaniline
CID 80732262
N-[2-(aminomethyl)cyclohexyl]-3-ethoxy-5-nitroaniline
CID 80744511
1-[(3-nitro-5-propoxyanilino)methyl]cyclopropane-1-carboxylic acid
CID 115450458

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline?
The IUPAC name of N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline (CID 103354034) is N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline.
What is the SMILES notation for N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline?
The canonical SMILES for N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline is CCOc1cc(NCC2(N)CCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline?
The InChIKey is ZCLILLTVFAVICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-19-12-7-10(6-11(8-12)16(17)18)15-9-13(14)4-3-5-13/h6-8,15H,2-5,9,14H2,1H3.
What are the key properties of N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline?
N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline has a molecular weight of 265.31 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminocyclobutyl)methyl]-3-ethoxy-5-nitroaniline is sourced from PubChem (CID 103354034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).