3-(N-cyclobutyl-2-nitroanilino)propan-1-ol

C13H18N2O3 — CID 102846754

IUPAC3-(N-cyclobutyl-2-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1ccccc1N(CCCO)C1CCC1
InChIInChI=1S/C13H18N2O3/c16-10-4-9-14(11-5-3-6-11)12-7-1-2-8-13(12)15(17)18/h1-2,7-8,11,16H,3-6,9-10H2
InChIKeyWUPFLUPJHRNREP-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.34
Rot. Bonds6

About 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol

3-(N-cyclobutyl-2-nitroanilino)propan-1-ol (PubChem CID 102846754) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol.

Molecular Properties

Compound Name3-(N-cyclobutyl-2-nitroanilino)propan-1-ol
PubChem CID102846754
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name3-(N-cyclobutyl-2-nitroanilino)propan-1-ol
SMILESO=[N+]([O-])c1ccccc1N(CCCO)C1CCC1
InChIInChI=1S/C13H18N2O3/c16-10-4-9-14(11-5-3-6-11)12-7-1-2-8-13(12)15(17)18/h1-2,7-8,11,16H,3-6,9-10H2
InChIKeyWUPFLUPJHRNREP-UHFFFAOYSA-N
XLogP2.34
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
2-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrobenzoic acid
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3-(N-cyclobutyl-5-fluoro-4-iodo-2-nitroanilino)propan-1-ol
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3-(N-cyclobutyl-2-fluoro-4-nitroanilino)propan-1-ol
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2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
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N-(4-bromocyclohexyl)-N-ethyl-2-nitroaniline
CID 142800295
2-[cyclobutyl-(8-nitroquinolin-4-yl)amino]ethanol
CID 102869017
(E)-N-cyclobutyl-N-(2-hydroxyethyl)-3-(2-nitrophenyl)prop-2-enamide
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2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
1-[2-[cyclobutyl(3-hydroxypropyl)amino]phenyl]propan-1-ol
CID 102864135

Frequently Asked Questions

What is the IUPAC name of 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol?
The IUPAC name of 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol (CID 102846754) is 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol.
What is the SMILES notation for 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol?
The canonical SMILES for 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol is O=[N+]([O-])c1ccccc1N(CCCO)C1CCC1.
What is the InChIKey of 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol?
The InChIKey is WUPFLUPJHRNREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c16-10-4-9-14(11-5-3-6-11)12-7-1-2-8-13(12)15(17)18/h1-2,7-8,11,16H,3-6,9-10H2.
What are the key properties of 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol?
3-(N-cyclobutyl-2-nitroanilino)propan-1-ol has a molecular weight of 250.30 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-cyclobutyl-2-nitroanilino)propan-1-ol is sourced from PubChem (CID 102846754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).