3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine

C12H18FNO2 — CID 117327116

IUPAC3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
SMILESCOc1ccc(F)c(OC)c1C(C)CCN
InChIInChI=1S/C12H18FNO2/c1-8(6-7-14)11-10(15-2)5-4-9(13)12(11)16-3/h4-5,8H,6-7,14H2,1-3H3
InChIKeyHUSCFWXTSXWPRY-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.30
Rot. Bonds5

About 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine

3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine (PubChem CID 117327116) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
PubChem CID117327116
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
SMILESCOc1ccc(F)c(OC)c1C(C)CCN
InChIInChI=1S/C12H18FNO2/c1-8(6-7-14)11-10(15-2)5-4-9(13)12(11)16-3/h4-5,8H,6-7,14H2,1-3H3
InChIKeyHUSCFWXTSXWPRY-UHFFFAOYSA-N
XLogP2.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,6-difluoro-2-methoxyphenyl)propan-1-amine
CID 117290019
3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491312
3-(3,6-dimethoxy-2-methylsulfonylphenyl)butan-1-amine
CID 117463938
3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
CID 117327114
2-(3-fluoro-2,6-dimethoxyphenyl)propanoic acid
CID 117328468
2-(2-chloro-3-fluoro-6-methoxyphenyl)propan-1-amine
CID 83887883
3-[2-methoxy-6-(trifluoromethyl)phenyl]butan-1-amine
CID 117370072
3-(2-ethoxy-3,4-dimethoxyphenyl)butan-1-amine
CID 117386607
3-(2-ethoxy-6-methoxyphenyl)butan-1-amine
CID 117320562
ethyl 2-(3-fluoro-2,6-dimethoxyphenyl)-2-hydroxyacetate
CID 117398829
3-(3,6-difluoro-2-methoxyphenyl)butanal
CID 117305266
2-(4-aminobutan-2-yl)-3-chloro-6-methoxyphenol
CID 117331674

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine?
The IUPAC name of 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine (CID 117327116) is 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine.
What is the SMILES notation for 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine?
The canonical SMILES for 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine is COc1ccc(F)c(OC)c1C(C)CCN.
What is the InChIKey of 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine?
The InChIKey is HUSCFWXTSXWPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-8(6-7-14)11-10(15-2)5-4-9(13)12(11)16-3/h4-5,8H,6-7,14H2,1-3H3.
What are the key properties of 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine?
3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine has a molecular weight of 227.28 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine is sourced from PubChem (CID 117327116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).