3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine

C14H21FN2O2 — CID 107350057

IUPAC3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine
SMILESCNC(C)C(Cc1cccc([N+](=O)[O-])c1F)C(C)C
InChIInChI=1S/C14H21FN2O2/c1-9(2)12(10(3)16-4)8-11-6-5-7-13(14(11)15)17(18)19/h5-7,9-10,12,16H,8H2,1-4H3
InChIKeyJOVGXSAVYOAVKQ-UHFFFAOYSA-N
MW268.33 g/mol
LogP3.16
Rot. Bonds6

About 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine

3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine (PubChem CID 107350057) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine
PubChem CID107350057
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine
SMILESCNC(C)C(Cc1cccc([N+](=O)[O-])c1F)C(C)C
InChIInChI=1S/C14H21FN2O2/c1-9(2)12(10(3)16-4)8-11-6-5-7-13(14(11)15)17(18)19/h5-7,9-10,12,16H,8H2,1-4H3
InChIKeyJOVGXSAVYOAVKQ-UHFFFAOYSA-N
XLogP3.16
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 53.16
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

N-ethyl-3-[(2-fluoro-3-nitrophenyl)methyl]-4-methylpentan-2-amine
CID 107350058
1-(2-fluoro-3-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 107350063
N-ethyl-4-methyl-3-[(2-methyl-3-nitrophenyl)methyl]pentan-2-amine
CID 62915828
3-[(2-fluoro-3-nitrophenyl)methyl]pentan-2-ol
CID 107350511
1-(2-fluoro-3-nitrophenyl)-N,5-dimethylhexan-3-amine
CID 107350066
1-(bromomethyl)-2-fluoro-3-nitrobenzene
CID 59139151
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
CID 159928766
CID 159928766
(2R)-2-amino-3-(2-fluoro-3-nitrophenyl)propanoic acid
CID 103852447
1-cyclopropyl-3-(2-fluoro-3-nitrophenyl)-N-methylpropan-1-amine
CID 107350060
3-[(2-fluoro-3-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160682
3-[(2-fluoro-3-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 107349471

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine?
The IUPAC name of 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine (CID 107350057) is 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine.
What is the SMILES notation for 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine?
The canonical SMILES for 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine is CNC(C)C(Cc1cccc([N+](=O)[O-])c1F)C(C)C.
What is the InChIKey of 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine?
The InChIKey is JOVGXSAVYOAVKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-9(2)12(10(3)16-4)8-11-6-5-7-13(14(11)15)17(18)19/h5-7,9-10,12,16H,8H2,1-4H3.
What are the key properties of 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine?
3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine has a molecular weight of 268.33 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-3-nitrophenyl)methyl]-N,4-dimethylpentan-2-amine is sourced from PubChem (CID 107350057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).