N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine

C12H19F3N2O — CID 134316041

IUPACN-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1=CC(OC)=C(C(F)(F)F)NC1C
InChIInChI=1S/C12H19F3N2O/c1-4-5-16-7-9-6-10(18-3)11(12(13,14)15)17-8(9)2/h6,8,16-17H,4-5,7H2,1-3H3
InChIKeyUNWFGGUROATOEB-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.32
Rot. Bonds5

About N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine

N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine (PubChem CID 134316041) has the molecular formula C12H19F3N2O and a molecular weight of 264.29 g/mol. Its IUPAC name is N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine
PubChem CID134316041
Molecular FormulaC12H19F3N2O
Molecular Weight264.29 g/mol
Exact Mass264.14
IUPAC NameN-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1=CC(OC)=C(C(F)(F)F)NC1C
InChIInChI=1S/C12H19F3N2O/c1-4-5-16-7-9-6-10(18-3)11(12(13,14)15)17-8(9)2/h6,8,16-17H,4-5,7H2,1-3H3
InChIKeyUNWFGGUROATOEB-UHFFFAOYSA-N
XLogP2.32
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine (CID 134316041) is N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine is CCCNCC1=CC(OC)=C(C(F)(F)F)NC1C.
What is the InChIKey of N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine?
The InChIKey is UNWFGGUROATOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O/c1-4-5-16-7-9-6-10(18-3)11(12(13,14)15)17-8(9)2/h6,8,16-17H,4-5,7H2,1-3H3.
What are the key properties of N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine?
N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine has a molecular weight of 264.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methoxy-2-methyl-6-(trifluoromethyl)-1,2-dihydropyridin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 134316041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).