1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol

C12H15FN2O3 — CID 63296533

IUPAC1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol
SMILESO=[N+]([O-])c1ccc(F)cc1CNCC(O)C1CC1
InChIInChI=1S/C12H15FN2O3/c13-10-3-4-11(15(17)18)9(5-10)6-14-7-12(16)8-1-2-8/h3-5,8,12,14,16H,1-2,6-7H2
InChIKeyMXCMENIRKGAFJB-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.59
Rot. Bonds6

About 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol

1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol (PubChem CID 63296533) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol
PubChem CID63296533
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol
SMILESO=[N+]([O-])c1ccc(F)cc1CNCC(O)C1CC1
InChIInChI=1S/C12H15FN2O3/c13-10-3-4-11(15(17)18)9(5-10)6-14-7-12(16)8-1-2-8/h3-5,8,12,14,16H,1-2,6-7H2
InChIKeyMXCMENIRKGAFJB-UHFFFAOYSA-N
XLogP1.59
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
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

N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(2,5-difluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 63796050
2-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-6-nitrobenzoic acid
CID 103251541
1-(1,1-dioxothiolan-3-yl)-N-[(5-fluoro-2-nitrophenyl)methyl]methanamine
CID 61058874
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylmethanamine
CID 43443505
2-cyclopropyl-N-[(5-fluoro-2-nitrophenyl)methyl]propan-2-amine
CID 113357136
N-[(5-bromo-2-fluorophenyl)methyl]-1-(5-fluoro-2-nitrophenyl)methanamine
CID 61301011
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(thian-2-yl)methanamine
CID 80601304
N'-[(5-fluoro-2-nitrophenyl)methyl]propane-1,3-diamine
CID 62275208
N-[(5-fluoro-2-nitrophenyl)methyl]-1-(3-fluorophenyl)methanamine
CID 43443606
N-[1-cyclopropyl-2-(5-fluoro-2-nitrophenyl)ethyl]propan-1-amine
CID 63355187

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol?
The IUPAC name of 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol (CID 63296533) is 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol.
What is the SMILES notation for 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol?
The canonical SMILES for 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol is O=[N+]([O-])c1ccc(F)cc1CNCC(O)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol?
The InChIKey is MXCMENIRKGAFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c13-10-3-4-11(15(17)18)9(5-10)6-14-7-12(16)8-1-2-8/h3-5,8,12,14,16H,1-2,6-7H2.
What are the key properties of 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol?
1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol has a molecular weight of 254.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(5-fluoro-2-nitrophenyl)methylamino]ethanol is sourced from PubChem (CID 63296533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).