hydroperoxyethane;4-(1-methylcyclobutyl)aniline

C13H21NO2 — CID 142556630

IUPAChydroperoxyethane;4-(1-methylcyclobutyl)aniline
SMILESCC1(c2ccc(N)cc2)CCC1.CCOO
InChIInChI=1S/C11H15N.C2H6O2/c1-11(7-2-8-11)9-3-5-10(12)6-4-9;1-2-4-3/h3-6H,2,7-8,12H2,1H3;3H,2H2,1H3
InChIKeyCEXWLTZOCOXKMO-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.21
Rot. Bonds2

About hydroperoxyethane;4-(1-methylcyclobutyl)aniline

hydroperoxyethane;4-(1-methylcyclobutyl)aniline (PubChem CID 142556630) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is hydroperoxyethane;4-(1-methylcyclobutyl)aniline.

Molecular Properties

Compound Namehydroperoxyethane;4-(1-methylcyclobutyl)aniline
PubChem CID142556630
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namehydroperoxyethane;4-(1-methylcyclobutyl)aniline
SMILESCC1(c2ccc(N)cc2)CCC1.CCOO
InChIInChI=1S/C11H15N.C2H6O2/c1-11(7-2-8-11)9-3-5-10(12)6-4-9;1-2-4-3/h3-6H,2,7-8,12H2,1H3;3H,2H2,1H3
InChIKeyCEXWLTZOCOXKMO-UHFFFAOYSA-N
XLogP3.21
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-aminophenyl)cyclobutyl]butanoic acid
CID 91543676
4-(3-methylpyrrolidin-3-yl)aniline
CID 117050230
ethyl N-[2-chloro-4-(1-methylcyclohexyl)phenyl]carbamate
CID 23069452
2-[1-(4-aminophenyl)cyclobutyl]acetic acid
CID 21077925
1-(4-aminophenyl)cyclopropan-1-ol
CID 84649311
azane;1-fluoro-4-(1-methylcyclopentyl)benzene
CID 174449315
ethyl 4-(4-tert-butylphenyl)-4-methylpiperidine-1-carboxylate
CID 129156425
6-(1-methylcyclobutyl)pyridin-3-amine
CID 155476292
methane;(1-methylcyclopentyl)benzene
CID 143499824
1-[4-(1-methylcyclopropyl)phenyl]cyclopropan-1-amine
CID 118201166
1-[1-(4-aminophenyl)cyclopropyl]-2-ethylbutan-1-one
CID 116611814
3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
CID 112558530

Frequently Asked Questions

What is the IUPAC name of hydroperoxyethane;4-(1-methylcyclobutyl)aniline?
The IUPAC name of hydroperoxyethane;4-(1-methylcyclobutyl)aniline (CID 142556630) is hydroperoxyethane;4-(1-methylcyclobutyl)aniline.
What is the SMILES notation for hydroperoxyethane;4-(1-methylcyclobutyl)aniline?
The canonical SMILES for hydroperoxyethane;4-(1-methylcyclobutyl)aniline is CC1(c2ccc(N)cc2)CCC1.CCOO.
What is the InChIKey of hydroperoxyethane;4-(1-methylcyclobutyl)aniline?
The InChIKey is CEXWLTZOCOXKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N.C2H6O2/c1-11(7-2-8-11)9-3-5-10(12)6-4-9;1-2-4-3/h3-6H,2,7-8,12H2,1H3;3H,2H2,1H3.
What are the key properties of hydroperoxyethane;4-(1-methylcyclobutyl)aniline?
hydroperoxyethane;4-(1-methylcyclobutyl)aniline has a molecular weight of 223.32 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hydroperoxyethane;4-(1-methylcyclobutyl)aniline is sourced from PubChem (CID 142556630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).