N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline

C13H18N2O2 — CID 113488888

IUPACN-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
SMILESCCC1(Nc2cc(C)cc([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C13H18N2O2/c1-3-13(5-4-6-13)14-11-7-10(2)8-12(9-11)15(16)17/h7-9,14H,3-6H2,1-2H3
InChIKeyBMRSMCUWLCPANQ-UHFFFAOYSA-N
MW234.30 g/mol
LogP3.65
Rot. Bonds4

About N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline

N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline (PubChem CID 113488888) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline.

Molecular Properties

Compound NameN-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
PubChem CID113488888
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC NameN-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline
SMILESCCC1(Nc2cc(C)cc([N+](=O)[O-])c2)CCC1
InChIInChI=1S/C13H18N2O2/c1-3-13(5-4-6-13)14-11-7-10(2)8-12(9-11)15(16)17/h7-9,14H,3-6H2,1-2H3
InChIKeyBMRSMCUWLCPANQ-UHFFFAOYSA-N
XLogP3.65
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

[4-methyl-1-(3-methyl-5-nitroanilino)cyclohexyl]methanol
CID 115981349
3-methyl-5-nitro-N-[1-(trifluoromethyl)cyclopropyl]aniline
CID 106214906
N-(1-ethylcyclobutyl)-3-iodo-4-nitroaniline
CID 106493354
[1-[3-nitro-5-(propylamino)anilino]cyclopentyl]methanol
CID 80802785
3-methyl-N-[[1-(2-methylpropyl)cyclopentyl]methyl]-5-nitroaniline
CID 115981419
3-methyl-5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)aniline
CID 112649328
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-5-nitroaniline
CID 63888625
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
4-methyl-1-(3-methyl-5-nitroanilino)cyclohexane-1-carboxylic acid
CID 115981031
3-(3-methyl-5-nitroanilino)oxolane-3-carboxylic acid
CID 112648648
N-(3-methyl-5-nitrophenyl)piperidin-1-amine
CID 112649381
N-[1-(aminomethyl)cyclopentyl]-3-nitro-5-propan-2-yloxyaniline
CID 80744581

Frequently Asked Questions

What is the IUPAC name of N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline?
The IUPAC name of N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline (CID 113488888) is N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline.
What is the SMILES notation for N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline?
The canonical SMILES for N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline is CCC1(Nc2cc(C)cc([N+](=O)[O-])c2)CCC1.
What is the InChIKey of N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline?
The InChIKey is BMRSMCUWLCPANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-13(5-4-6-13)14-11-7-10(2)8-12(9-11)15(16)17/h7-9,14H,3-6H2,1-2H3.
What are the key properties of N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline?
N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline has a molecular weight of 234.30 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylcyclobutyl)-3-methyl-5-nitroaniline is sourced from PubChem (CID 113488888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).