1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine

C19H22F3NO — CID 119113222

IUPAC1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine
SMILESCC(C)(C)OCc1cccc(CNCc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C19H22F3NO/c1-19(2,3)24-12-14-6-4-5-13(7-14)10-23-11-15-8-16(20)18(22)17(21)9-15/h4-9,23H,10-12H2,1-3H3
InChIKeyDTQFDXHDPSACEW-UHFFFAOYSA-N
MW337.39 g/mol
LogP4.71
Rot. Bonds6

About 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine

1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine (PubChem CID 119113222) has the molecular formula C19H22F3NO and a molecular weight of 337.39 g/mol. Its IUPAC name is 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine
PubChem CID119113222
Molecular FormulaC19H22F3NO
Molecular Weight337.39 g/mol
Exact Mass337.17
IUPAC Name1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine
SMILESCC(C)(C)OCc1cccc(CNCc2cc(F)c(F)c(F)c2)c1
InChIInChI=1S/C19H22F3NO/c1-19(2,3)24-12-14-6-4-5-13(7-14)10-23-11-15-8-16(20)18(22)17(21)9-15/h4-9,23H,10-12H2,1-3H3
InChIKeyDTQFDXHDPSACEW-UHFFFAOYSA-N
XLogP4.71
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 54.71
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

N-[(2-fluorophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 119107414
N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 119107430
1-cyclopropyl-N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]methanamine
CID 119110641
1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-(thiophen-2-ylmethyl)methanamine
CID 119107424
N-[(2-methoxyphenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 119107449
1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 119107461
N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]-1-(4-nitrophenyl)methanamine
CID 119107427
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 119107422
1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]methanamine
CID 119107400
1-[(3-fluorophenyl)methyl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine
CID 111877365
N-[(4-methoxy-3-nitrophenyl)methyl]-1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methanamine
CID 119124848
2-(methylamino)-N-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]acetamide;hydrochloride
CID 120704236

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The IUPAC name of 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine (CID 119113222) is 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The canonical SMILES for 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine is CC(C)(C)OCc1cccc(CNCc2cc(F)c(F)c(F)c2)c1.
What is the InChIKey of 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
The InChIKey is DTQFDXHDPSACEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO/c1-19(2,3)24-12-14-6-4-5-13(7-14)10-23-11-15-8-16(20)18(22)17(21)9-15/h4-9,23H,10-12H2,1-3H3.
What are the key properties of 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine?
1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine has a molecular weight of 337.39 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]-N-[(3,4,5-trifluorophenyl)methyl]methanamine is sourced from PubChem (CID 119113222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).