2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol

C12H15BrN2O3 — CID 102675210

IUPAC2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
SMILESO=[N+]([O-])c1cc(Br)ccc1N(CCO)C1CCC1
InChIInChI=1S/C12H15BrN2O3/c13-9-4-5-11(12(8-9)15(17)18)14(6-7-16)10-2-1-3-10/h4-5,8,10,16H,1-3,6-7H2
InChIKeyDTSDDPPKFLKSLS-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.71
Rot. Bonds5

About 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol

2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol (PubChem CID 102675210) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
PubChem CID102675210
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
SMILESO=[N+]([O-])c1cc(Br)ccc1N(CCO)C1CCC1
InChIInChI=1S/C12H15BrN2O3/c13-9-4-5-11(12(8-9)15(17)18)14(6-7-16)10-2-1-3-10/h4-5,8,10,16H,1-3,6-7H2
InChIKeyDTSDDPPKFLKSLS-UHFFFAOYSA-N
XLogP2.71
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.71
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

2-(4-bromo-N-cyclopentyl-2-nitroanilino)acetic acid
CID 60839858
2-(N-cyclohexyl-4-iodo-2-nitroanilino)ethanol
CID 66080534
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
(1R)-1-[4-[cyclopentyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanol
CID 63372699
2-(5-bromo-N-cyclopentyl-4-fluoro-2-nitroanilino)ethanol
CID 116739642
4-bromo-N-cyclopropyl-N-(2-methylpropyl)-2-nitroaniline
CID 63463503
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423
5-bromo-2-[cyclopentyl(2-hydroxyethyl)amino]benzaldehyde
CID 114061228
2-[4-bromo-2-nitro-N-(oxan-4-yl)anilino]acetaldehyde
CID 122587142
1-[4-[cyclobutyl(3-hydroxypropyl)amino]-3-nitrophenyl]ethanone
CID 102846752
4-bromo-2-[cyclobutyl(2-hydroxyethyl)amino]benzaldehyde
CID 102863660
2-[N-cyclobutyl-2-(hydroxymethyl)-4-nitroanilino]ethanol
CID 102864279

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol?
The IUPAC name of 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol (CID 102675210) is 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol.
What is the SMILES notation for 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol?
The canonical SMILES for 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol is O=[N+]([O-])c1cc(Br)ccc1N(CCO)C1CCC1.
What is the InChIKey of 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol?
The InChIKey is DTSDDPPKFLKSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c13-9-4-5-11(12(8-9)15(17)18)14(6-7-16)10-2-1-3-10/h4-5,8,10,16H,1-3,6-7H2.
What are the key properties of 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol?
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol has a molecular weight of 315.17 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol is sourced from PubChem (CID 102675210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).