N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine

C15H22F3NO — CID 79416655

IUPACN-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
SMILESCNCC(CCCOCC(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C15H22F3NO/c1-12-5-3-6-13(9-12)14(10-19-2)7-4-8-20-11-15(16,17)18/h3,5-6,9,14,19H,4,7-8,10-11H2,1-2H3
InChIKeyZNRKCNVGVGWEBM-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.66
Rot. Bonds8

About N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine

N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine (PubChem CID 79416655) has the molecular formula C15H22F3NO and a molecular weight of 289.34 g/mol. Its IUPAC name is N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine.

Molecular Properties

Compound NameN-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
PubChem CID79416655
Molecular FormulaC15H22F3NO
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC NameN-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
SMILESCNCC(CCCOCC(F)(F)F)c1cccc(C)c1
InChIInChI=1S/C15H22F3NO/c1-12-5-3-6-13(9-12)14(10-19-2)7-4-8-20-11-15(16,17)18/h3,5-6,9,14,19H,4,7-8,10-11H2,1-2H3
InChIKeyZNRKCNVGVGWEBM-UHFFFAOYSA-N
XLogP3.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.66
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-methyl-4-(3-methylbutoxy)-2-(3-methylphenyl)butan-1-amine
CID 79416931
N-ethyl-5-(2-methoxyethoxy)-2-(3-methylphenyl)pentan-1-amine
CID 103412573
2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentanoic acid
CID 79437094
N-[(1R)-1-(3-methylphenyl)ethyl]-3-(2,2,2-trifluoroethoxy)propan-1-amine
CID 81361125
N,5,5-trimethyl-2-(3-methylphenyl)hexan-1-amine
CID 79417284
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-ol
CID 79443233
2-(3-fluorophenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 79441142
5-methoxy-2-(3-methylphenyl)-N-propylpentan-1-amine
CID 79417297
5-(2-methoxyethoxy)-N-methyl-2-phenylpentan-1-amine
CID 103412550
1-[1-bromo-5-(2-methoxyethoxy)pentan-2-yl]-3-methylbenzene
CID 103415429
4-(3-methoxypropoxy)-2-(3-methylphenyl)-N-propylbutan-1-amine
CID 103183665
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111659229

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The IUPAC name of N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine (CID 79416655) is N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine.
What is the SMILES notation for N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The canonical SMILES for N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine is CNCC(CCCOCC(F)(F)F)c1cccc(C)c1.
What is the InChIKey of N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
The InChIKey is ZNRKCNVGVGWEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO/c1-12-5-3-6-13(9-12)14(10-19-2)7-4-8-20-11-15(16,17)18/h3,5-6,9,14,19H,4,7-8,10-11H2,1-2H3.
What are the key properties of N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine?
N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine has a molecular weight of 289.34 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(3-methylphenyl)-5-(2,2,2-trifluoroethoxy)pentan-1-amine is sourced from PubChem (CID 79416655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).