3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine

C16H25F2NO2 — CID 115704413

IUPAC3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCCOCCCNC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H25F2NO2/c1-3-4-10-20-11-6-9-19-13(2)14-7-5-8-15(12-14)21-16(17)18/h5,7-8,12-13,16,19H,3-4,6,9-11H2,1-2H3
InChIKeyUNUHMNVSOILTBJ-UHFFFAOYSA-N
MW301.38 g/mol
LogP4.15
Rot. Bonds11

About 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine

3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine (PubChem CID 115704413) has the molecular formula C16H25F2NO2 and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound Name3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine
PubChem CID115704413
Molecular FormulaC16H25F2NO2
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCCOCCCNC(C)c1cccc(OC(F)F)c1
InChIInChI=1S/C16H25F2NO2/c1-3-4-10-20-11-6-9-19-13(2)14-7-5-8-15(12-14)21-16(17)18/h5,7-8,12-13,16,19H,3-4,6,9-11H2,1-2H3
InChIKeyUNUHMNVSOILTBJ-UHFFFAOYSA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-N-(2-ethoxyethyl)ethanamine
CID 43590715
6-[1-[3-(difluoromethoxy)phenyl]ethylamino]hexan-1-ol
CID 103913178
N-[1-(3-propan-2-yloxyphenyl)ethyl]pentan-1-amine
CID 43694615
N-[2-(cyclopropylmethoxy)ethyl]-1-[3-(difluoromethoxy)phenyl]ethanamine
CID 103782765
ethyl 4-[1-[3-(difluoromethoxy)phenyl]ethylamino]butanoate
CID 64577944
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 55097413
1-[3-(difluoromethoxy)phenyl]-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894084
3-ethoxy-N-[1-(3-methoxyphenyl)ethyl]propan-1-amine
CID 43196156
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,2-difluoroethanamine
CID 113303620
1-[3-(difluoromethoxy)phenyl]-N-[2-(4-methoxyphenyl)ethyl]ethanamine
CID 112815867
(1S)-N-(2-butoxyethyl)-1-(3-methylphenyl)ethanamine
CID 81361060
N-[(1S)-1-(3-ethoxyphenyl)ethyl]butan-1-amine
CID 99695653

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine (CID 115704413) is 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine is CCCCOCCCNC(C)c1cccc(OC(F)F)c1.
What is the InChIKey of 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is UNUHMNVSOILTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO2/c1-3-4-10-20-11-6-9-19-13(2)14-7-5-8-15(12-14)21-16(17)18/h5,7-8,12-13,16,19H,3-4,6,9-11H2,1-2H3.
What are the key properties of 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine?
3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 301.38 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[1-[3-(difluoromethoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 115704413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).