1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol

C13H19FN2O4 — CID 106253897

IUPAC1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19FN2O4/c1-13(17,3-4-20-2)9-15-8-10-5-11(14)7-12(6-10)16(18)19/h5-7,15,17H,3-4,8-9H2,1-2H3
InChIKeyMKPBNXKLPRDYSP-UHFFFAOYSA-N
MW286.30 g/mol
LogP1.61
Rot. Bonds8

About 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol

1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol (PubChem CID 106253897) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
PubChem CID106253897
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)CNCc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19FN2O4/c1-13(17,3-4-20-2)9-15-8-10-5-11(14)7-12(6-10)16(18)19/h5-7,15,17H,3-4,8-9H2,1-2H3
InChIKeyMKPBNXKLPRDYSP-UHFFFAOYSA-N
XLogP1.61
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 51.61
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

1-[(3-bromo-5-fluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 114164721
3-[(3-fluoro-5-nitrophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 112646829
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
4-[(3-fluoro-5-nitrophenyl)methylamino]-1-methoxybutan-2-ol
CID 106246397
1-[(3-methoxy-5-nitrophenyl)methylamino]-2-methylbutan-2-ol
CID 81154709
2-[(3-fluoro-5-nitrophenyl)methylamino]ethanol
CID 112646656
2,6-dibromo-4-[[(2-hydroxy-4-methoxy-2-methylbutyl)amino]methyl]phenol
CID 106250300
2-[(3-fluoro-5-nitrophenyl)methylamino]-N-methylacetamide
CID 112646650
N-[(3-fluoro-5-nitrophenyl)methyl]-2-methoxypropan-1-amine
CID 102698114
N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 115980254
3-chloro-N-(2-hydroxy-4-methoxy-2-methylbutyl)-5-nitrobenzamide
CID 103712108
1-[(2,5-difluorophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol
CID 113237042

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol (CID 106253897) is 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)CNCc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
The InChIKey is MKPBNXKLPRDYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-13(17,3-4-20-2)9-15-8-10-5-11(14)7-12(6-10)16(18)19/h5-7,15,17H,3-4,8-9H2,1-2H3.
What are the key properties of 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol?
1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol has a molecular weight of 286.30 g/mol, XLogP of 1.61, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-5-nitrophenyl)methylamino]-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 106253897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).