2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine

C15H22F3NO — CID 115513209

IUPAC2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1ccccc1OCCCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-14(2,3)19-11-12-7-4-5-8-13(12)20-10-6-9-15(16,17)18/h4-5,7-8,19H,6,9-11H2,1-3H3
InChIKeyUHYSMPLDNKJBAK-UHFFFAOYSA-N
MW289.34 g/mol
LogP4.30
Rot. Bonds6

About 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine

2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine (PubChem CID 115513209) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
PubChem CID115513209
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1ccccc1OCCCC(F)(F)F
InChIInChI=1S/C15H22F3NO/c1-14(2,3)19-11-12-7-4-5-8-13(12)20-10-6-9-15(16,17)18/h4-5,7-8,19H,6,9-11H2,1-3H3
InChIKeyUHYSMPLDNKJBAK-UHFFFAOYSA-N
XLogP4.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3,3-dimethylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63486343
N-[(2-heptoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847955
N-[[2-(3-methoxy-3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 103032778
2-[2-[2-[(tert-butylamino)methyl]phenoxy]ethoxy]ethanol
CID 63063933
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
N-[[2-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine
CID 82959122
N-[2-[2-[(tert-butylamino)methyl]phenoxy]ethyl]-N-methylcyclopropanamine
CID 62417039
2-methyl-N-[[6-methyl-3-(4,4,4-trifluorobutoxy)-2-pyridinyl]methyl]propan-2-amine
CID 115513270
1-[2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 115513987
2-methyl-N-[[2-(2-methylphenoxy)phenyl]methyl]propan-2-amine
CID 63550509
N-[[2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983308
1-(bromomethyl)-2-(3,3,3-trifluoropropoxy)benzene
CID 64567747

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine (CID 115513209) is 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine is CC(C)(C)NCc1ccccc1OCCCC(F)(F)F.
What is the InChIKey of 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine?
The InChIKey is UHYSMPLDNKJBAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-14(2,3)19-11-12-7-4-5-8-13(12)20-10-6-9-15(16,17)18/h4-5,7-8,19H,6,9-11H2,1-3H3.
What are the key properties of 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine?
2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine has a molecular weight of 289.34 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 115513209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).