1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine

C16H25F2NO2 — CID 176553694

IUPAC1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OC)c(CCC(C)(F)F)cc1OC
InChIInChI=1S/C16H25F2NO2/c1-5-13(19)8-12-10-14(20-3)11(9-15(12)21-4)6-7-16(2,17)18/h9-10,13H,5-8,19H2,1-4H3
InChIKeyLOLZPHDLUZBTAW-UHFFFAOYSA-N
MW301.38 g/mol
LogP3.57
Rot. Bonds8

About 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine

1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine (PubChem CID 176553694) has the molecular formula C16H25F2NO2 and a molecular weight of 301.38 g/mol. Its IUPAC name is 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine.

Molecular Properties

Compound Name1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine
PubChem CID176553694
Molecular FormulaC16H25F2NO2
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine
SMILESCCC(N)Cc1cc(OC)c(CCC(C)(F)F)cc1OC
InChIInChI=1S/C16H25F2NO2/c1-5-13(19)8-12-10-14(20-3)11(9-15(12)21-4)6-7-16(2,17)18/h9-10,13H,5-8,19H2,1-4H3
InChIKeyLOLZPHDLUZBTAW-UHFFFAOYSA-N
XLogP3.57
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine
CID 167243727
4-[(2R)-2-aminobutyl]-2,5-dimethoxyaniline
CID 54283299
1-(4-hexyl-2,5-dimethoxyphenyl)butan-2-amine
CID 165123636
4-(2-aminobutyl)-2,5-dimethoxyaniline;hydrochloride
CID 45264254
1-(2,5-dimethoxy-4-methylphenyl)butan-2-amine;ethane
CID 176553687
1-(2-methoxy-5-propylphenyl)butan-2-amine
CID 170890563
1-(2-ethyl-4,5-dimethoxyphenyl)butan-2-amine;hydrochloride
CID 170890492
(2S)-1-(2,5-dimethoxy-4-propylphenyl)propan-2-amine
CID 121489695
1-[5-ethoxy-2-methoxy-4-(methoxymethyl)phenyl]butan-2-amine
CID 167243568
1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889486
1-(6-methoxy-2,3-dihydro-1H-inden-5-yl)butan-2-amine
CID 170890550
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
CID 165123589

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine?
The IUPAC name of 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine (CID 176553694) is 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine.
What is the SMILES notation for 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine?
The canonical SMILES for 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine is CCC(N)Cc1cc(OC)c(CCC(C)(F)F)cc1OC.
What is the InChIKey of 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine?
The InChIKey is LOLZPHDLUZBTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO2/c1-5-13(19)8-12-10-14(20-3)11(9-15(12)21-4)6-7-16(2,17)18/h9-10,13H,5-8,19H2,1-4H3.
What are the key properties of 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine?
1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine has a molecular weight of 301.38 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine is sourced from PubChem (CID 176553694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).