3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine

C15H22F3NO — CID 103027172

IUPAC3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCCCNC(CC(C)(C)OC)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H22F3NO/c1-5-8-19-12(9-15(2,3)20-4)10-6-7-11(16)14(18)13(10)17/h6-7,12,19H,5,8-9H2,1-4H3
InChIKeyUFTHFZUBKGMXAK-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.96
Rot. Bonds7

About 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine

3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine (PubChem CID 103027172) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine.

Molecular Properties

Compound Name3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
PubChem CID103027172
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine
SMILESCCCNC(CC(C)(C)OC)c1ccc(F)c(F)c1F
InChIInChI=1S/C15H22F3NO/c1-5-8-19-12(9-15(2,3)20-4)10-6-7-11(16)14(18)13(10)17/h6-7,12,19H,5,8-9H2,1-4H3
InChIKeyUFTHFZUBKGMXAK-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

Benzyl-(2,2-dimethyl-tetrahydro-pyran-4-YL)-amine hydrochloride
CID 2871809
N-benzyl-2,2-dimethyltetrahydro-2H-pyran-4-amine
CID 2871810
N-(2,6-difluorobenzyl)-1-methoxypropan-2-amine
CID 2851055
Pyrrolidine, 2-(2-methoxy-3-methyl-2-butenyl)-2-phenyl-
CID 15920820
N-((4-fluorophenyl)methyl)oxan-4-amine
CID 28958487
[1-(4-Fluorophenyl)-2-methoxyethyl](methyl)amine
CID 61553432
N-[(2-fluorophenyl)methyl]oxan-4-amine
CID 43608432
N-(2,5-difluorobenzyl)-1-methoxypropan-2-amine
CID 3126331
N-[(4-fluorophenyl)methyl]-2,2-dimethyloxan-4-amine
CID 3145047
4-(4-fluorophenyl)-N-(2-propan-2-yloxyethyl)oxan-4-amine
CID 53621829
N-benzyl-4-(4-fluorophenyl)oxan-4-amine
CID 72020763
N-Butyl-4-fluoro-alpha-methylbenzenemethanamine
CID 43178003

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The IUPAC name of 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine (CID 103027172) is 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine.
What is the SMILES notation for 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The canonical SMILES for 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine is CCCNC(CC(C)(C)OC)c1ccc(F)c(F)c1F.
What is the InChIKey of 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
The InChIKey is UFTHFZUBKGMXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-5-8-19-12(9-15(2,3)20-4)10-6-7-11(16)14(18)13(10)17/h6-7,12,19H,5,8-9H2,1-4H3.
What are the key properties of 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine?
3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methyl-N-propyl-1-(2,3,4-trifluorophenyl)butan-1-amine is sourced from PubChem (CID 103027172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).