2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol

C13H18N2O4 — CID 102864279

IUPAC2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(N(CCO)C2CCC2)c(CO)c1
InChIInChI=1S/C13H18N2O4/c16-7-6-14(11-2-1-3-11)13-5-4-12(15(18)19)8-10(13)9-17/h4-5,8,11,16-17H,1-3,6-7,9H2
InChIKeyXPMJLAZJWCWQHO-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.44
Rot. Bonds6

About 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol

2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol (PubChem CID 102864279) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
PubChem CID102864279
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(N(CCO)C2CCC2)c(CO)c1
InChIInChI=1S/C13H18N2O4/c16-7-6-14(11-2-1-3-11)13-5-4-12(15(18)19)8-10(13)9-17/h4-5,8,11,16-17H,1-3,6-7,9H2
InChIKeyXPMJLAZJWCWQHO-UHFFFAOYSA-N
XLogP1.44
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.44
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-cyclobutyl-4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 102869037
1-[2-[cyclobutyl(2-hydroxyethyl)amino]-5-nitrophenyl]ethanone
CID 102863301
2-[cyclopropyl(2-hydroxyethyl)amino]-5-nitrobenzoic acid
CID 54994781
3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
CID 102846778
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
2-[N-cyclopentyl-4-fluoro-2-(hydroxymethyl)anilino]ethanol
CID 54994152
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
[2-[methyl-(1-methylpiperidin-3-yl)amino]-5-nitrophenyl]methanol
CID 62547499
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
2-(bromomethyl)-N-cyclopentyl-N-(2-methylpropyl)-4-nitroaniline
CID 107084626
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458

Frequently Asked Questions

What is the IUPAC name of 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol?
The IUPAC name of 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol (CID 102864279) is 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol.
What is the SMILES notation for 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol?
The canonical SMILES for 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol is O=[N+]([O-])c1ccc(N(CCO)C2CCC2)c(CO)c1.
What is the InChIKey of 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol?
The InChIKey is XPMJLAZJWCWQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-7-6-14(11-2-1-3-11)13-5-4-12(15(18)19)8-10(13)9-17/h4-5,8,11,16-17H,1-3,6-7,9H2.
What are the key properties of 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol?
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol has a molecular weight of 266.30 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol is sourced from PubChem (CID 102864279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).