3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine

C11H15FN2O2 — CID 63199938

IUPAC3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O2/c1-7(8(2)13-3)10-6-9(12)4-5-11(10)14(15)16/h4-8,13H,1-3H3
InChIKeyIWKYHBHCRQEROK-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.45
Rot. Bonds4

About 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine

3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine (PubChem CID 63199938) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine.

Molecular Properties

Compound Name3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine
PubChem CID63199938
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Name3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine
SMILESCNC(C)C(C)c1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15FN2O2/c1-7(8(2)13-3)10-6-9(12)4-5-11(10)14(15)16/h4-8,13H,1-3H3
InChIKeyIWKYHBHCRQEROK-UHFFFAOYSA-N
XLogP2.45
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-[(5-fluoro-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 54897368
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917
3-(5-fluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197864
(1S)-1-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 131466473
(1S)-2,2-difluoro-1-(5-fluoro-2-nitrophenyl)ethanamine;hydrochloride
CID 171248349
(1R)-1-(5-fluoro-2-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 171206003
(1R)-1-(5-fluoro-2-nitrophenyl)-4-methylpentan-1-amine;hydrochloride
CID 171206039
(1S)-1-(5-fluoro-2-nitrophenyl)-2-methylbutan-1-amine;hydrochloride
CID 171225614
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268
2-amino-2-(5-fluoro-2-nitrophenyl)ethanol
CID 77129849
N-methyl-3-(8-nitroquinolin-5-yl)butan-2-amine
CID 63199554
(1S,2R)-1-amino-1-(5-fluoro-2-nitrophenyl)-5-methylhexan-2-ol
CID 171268403

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine?
The IUPAC name of 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine (CID 63199938) is 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine.
What is the SMILES notation for 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine?
The canonical SMILES for 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine is CNC(C)C(C)c1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine?
The InChIKey is IWKYHBHCRQEROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-7(8(2)13-3)10-6-9(12)4-5-11(10)14(15)16/h4-8,13H,1-3H3.
What are the key properties of 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine?
3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine has a molecular weight of 226.25 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-nitrophenyl)-N-methylbutan-2-amine is sourced from PubChem (CID 63199938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).