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

C10H13FN2O3 — CID 112646660

IUPAC2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
SMILESCC(CO)NCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O3/c1-7(6-14)12-5-8-2-9(11)4-10(3-8)13(15)16/h2-4,7,12,14H,5-6H2,1H3
InChIKeyMIURCZMQRGNJJL-UHFFFAOYSA-N
MW228.22 g/mol
LogP1.20
Rot. Bonds5

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

2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol (PubChem CID 112646660) has the molecular formula C10H13FN2O3 and a molecular weight of 228.22 g/mol. Its IUPAC name is 2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
PubChem CID112646660
Molecular FormulaC10H13FN2O3
Molecular Weight228.22 g/mol
Exact Mass228.09
IUPAC Name2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
SMILESCC(CO)NCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O3/c1-7(6-14)12-5-8-2-9(11)4-10(3-8)13(15)16/h2-4,7,12,14H,5-6H2,1H3
InChIKeyMIURCZMQRGNJJL-UHFFFAOYSA-N
XLogP1.20
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.22
LogP ≤ 51.20
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-[(3-fluoro-5-nitrophenyl)methyl]heptan-2-amine
CID 112646705
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115980374
methyl 2-[(3-fluoro-5-nitrophenyl)methylamino]-4-methylpentanoate
CID 115980410
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 103954457
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103954488
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 112646749
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 103954477
N-[(3-fluoro-5-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 112646689

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol?
The IUPAC name of 2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol (CID 112646660) is 2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol.
What is the SMILES notation for 2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol?
The canonical SMILES for 2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol is CC(CO)NCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol?
The InChIKey is MIURCZMQRGNJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O3/c1-7(6-14)12-5-8-2-9(11)4-10(3-8)13(15)16/h2-4,7,12,14H,5-6H2,1H3.
What are the key properties of 2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol?
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol has a molecular weight of 228.22 g/mol, XLogP of 1.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol is sourced from PubChem (CID 112646660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).