2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol

C11H15FN2O4 — CID 114156051

IUPAC2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
SMILESCOCC(CO)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4/c1-18-7-10(6-15)13-5-8-4-9(12)2-3-11(8)14(16)17/h2-4,10,13,15H,5-7H2,1H3
InChIKeyJBEHWKIXZMKCFJ-UHFFFAOYSA-N
MW258.25 g/mol
LogP0.83
Rot. Bonds7

About 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol

2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol (PubChem CID 114156051) has the molecular formula C11H15FN2O4 and a molecular weight of 258.25 g/mol. Its IUPAC name is 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol.

Molecular Properties

Compound Name2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
PubChem CID114156051
Molecular FormulaC11H15FN2O4
Molecular Weight258.25 g/mol
Exact Mass258.10
IUPAC Name2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
SMILESCOCC(CO)NCc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O4/c1-18-7-10(6-15)13-5-8-4-9(12)2-3-11(8)14(16)17/h2-4,10,13,15H,5-7H2,1H3
InChIKeyJBEHWKIXZMKCFJ-UHFFFAOYSA-N
XLogP0.83
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.25
LogP ≤ 50.83
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

N-ethyl-4-(5-fluoro-2-nitrophenyl)-1-methoxybutan-2-amine
CID 62320198
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
3-[(5-fluoro-2-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 104892104
4-fluoro-N-(1-hydroxy-3-methoxypropan-2-yl)-2-nitrobenzenesulfonamide
CID 106184824
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[(5-fluoro-2-nitrophenyl)methyl]but-3-yn-2-amine
CID 114416580
N-ethyl-1-(4-fluoro-2-nitrophenyl)-3-methoxypropan-2-amine
CID 63197736
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
CID 106156719
3-methoxy-2-(5-methoxy-2-nitroanilino)propan-1-ol
CID 106186479
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
N-[(5-fluoro-2-nitrophenyl)methyl]-1-phenylpropan-1-amine
CID 62305224
3-[(2-chloro-4-fluorophenyl)methylamino]-4-methoxybutan-1-ol
CID 103793171

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?
The IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol (CID 114156051) is 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol.
What is the SMILES notation for 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?
The canonical SMILES for 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol is COCC(CO)NCc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?
The InChIKey is JBEHWKIXZMKCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O4/c1-18-7-10(6-15)13-5-8-4-9(12)2-3-11(8)14(16)17/h2-4,10,13,15H,5-7H2,1H3.
What are the key properties of 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol?
2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol has a molecular weight of 258.25 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol is sourced from PubChem (CID 114156051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).