N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine

C16H23F2NO2 — CID 107139119

IUPACN-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(OC(F)F)c1)C1CCCOC1
InChIInChI=1S/C16H23F2NO2/c1-2-8-19-15(13-6-4-9-20-11-13)12-5-3-7-14(10-12)21-16(17)18/h3,5,7,10,13,15-16,19H,2,4,6,8-9,11H2,1H3
InChIKeyPELWRDOJZFFYQW-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.76
Rot. Bonds7

About N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine

N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine (PubChem CID 107139119) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine
PubChem CID107139119
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC NameN-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cccc(OC(F)F)c1)C1CCCOC1
InChIInChI=1S/C16H23F2NO2/c1-2-8-19-15(13-6-4-9-20-11-13)12-5-3-7-14(10-12)21-16(17)18/h3,5,7,10,13,15-16,19H,2,4,6,8-9,11H2,1H3
InChIKeyPELWRDOJZFFYQW-UHFFFAOYSA-N
XLogP3.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[naphthalen-2-yl(oxan-3-yl)methyl]propan-1-amine
CID 65332373
N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107996097
N-[(3-cyclobutylphenyl)-(oxolan-3-yl)methyl]propan-1-amine
CID 114603372
N-[(3-ethoxyphenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 63935052
N-[oxan-3-yl(quinoxalin-6-yl)methyl]propan-1-amine
CID 107136382
N-[cyclobutyl-(3-propoxyphenyl)methyl]propan-1-amine
CID 105049374
N-[(3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 65331704
N-[cyclopentyl-(3-propoxyphenyl)methyl]propan-1-amine
CID 115778492
N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107137025
N-[oxan-3-yl-[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65332476
N-[6-bicyclo[3.1.0]hexanyl-(3-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 105018978
N-[[4-(2-methoxyethyl)phenyl]-(oxan-3-yl)methyl]propan-1-amine
CID 63012897

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine (CID 107139119) is N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine is CCCNC(c1cccc(OC(F)F)c1)C1CCCOC1.
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine?
The InChIKey is PELWRDOJZFFYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-2-8-19-15(13-6-4-9-20-11-13)12-5-3-7-14(10-12)21-16(17)18/h3,5,7,10,13,15-16,19H,2,4,6,8-9,11H2,1H3.
What are the key properties of N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine?
N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine has a molecular weight of 299.36 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]-(oxan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107139119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).