N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine

C15H23FN2O3 — CID 114417430

IUPACN-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
SMILESCc1cc(OCC(C)CNC(C)(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23FN2O3/c1-10(8-17-15(3,4)5)9-21-14-6-11(2)13(18(19)20)7-12(14)16/h6-7,10,17H,8-9H2,1-5H3
InChIKeyDHKSVPLLTONIDF-UHFFFAOYSA-N
MW298.36 g/mol
LogP3.45
Rot. Bonds6

About N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine

N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine (PubChem CID 114417430) has the molecular formula C15H23FN2O3 and a molecular weight of 298.36 g/mol. Its IUPAC name is N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
PubChem CID114417430
Molecular FormulaC15H23FN2O3
Molecular Weight298.36 g/mol
Exact Mass298.17
IUPAC NameN-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine
SMILESCc1cc(OCC(C)CNC(C)(C)C)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C15H23FN2O3/c1-10(8-17-15(3,4)5)9-21-14-6-11(2)13(18(19)20)7-12(14)16/h6-7,10,17H,8-9H2,1-5H3
InChIKeyDHKSVPLLTONIDF-UHFFFAOYSA-N
XLogP3.45
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
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

3,3,3-trifluoro-2-[(2-fluoro-5-methyl-4-nitrophenoxy)methyl]propanenitrile
CID 103368453
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 114417820
1-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 114416438
3-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 114418194
2-(2-fluoro-5-methyl-4-nitrophenoxy)acetic acid
CID 114416258
1-(2-fluoro-5-methyl-4-nitrophenoxy)-3-methylpentan-2-one
CID 114417284
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
2-(2-fluoro-5-methyl-4-nitrophenoxy)-1-phenylethanamine
CID 114416740
1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
CID 64995895
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
5-(2-fluoro-5-methyl-4-nitrophenoxy)-2,2-dimethylpentanenitrile
CID 114416696
1-cyclopentyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)propan-2-ol
CID 103160727

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine?
The IUPAC name of N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine (CID 114417430) is N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine.
What is the SMILES notation for N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine?
The canonical SMILES for N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine is Cc1cc(OCC(C)CNC(C)(C)C)c(F)cc1[N+](=O)[O-].
What is the InChIKey of N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine?
The InChIKey is DHKSVPLLTONIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O3/c1-10(8-17-15(3,4)5)9-21-14-6-11(2)13(18(19)20)7-12(14)16/h6-7,10,17H,8-9H2,1-5H3.
What are the key properties of N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine?
N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine has a molecular weight of 298.36 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropan-1-amine is sourced from PubChem (CID 114417430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).