3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine

C12H18FNO2 — CID 117327114

IUPAC3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
SMILESCOc1cc(C(C)CCN)cc(F)c1OC
InChIInChI=1S/C12H18FNO2/c1-8(4-5-14)9-6-10(13)12(16-3)11(7-9)15-2/h6-8H,4-5,14H2,1-3H3
InChIKeyVNNQWLNPCOLDMU-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.30
Rot. Bonds5

About 3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine

3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine (PubChem CID 117327114) has the molecular formula C12H18FNO2 and a molecular weight of 227.28 g/mol. Its IUPAC name is 3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine.

Molecular Properties

Compound Name3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
PubChem CID117327114
Molecular FormulaC12H18FNO2
Molecular Weight227.28 g/mol
Exact Mass227.13
IUPAC Name3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
SMILESCOc1cc(C(C)CCN)cc(F)c1OC
InChIInChI=1S/C12H18FNO2/c1-8(4-5-14)9-6-10(13)12(16-3)11(7-9)15-2/h6-8H,4-5,14H2,1-3H3
InChIKeyVNNQWLNPCOLDMU-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

3-(3,4-dimethoxy-5-phenylphenyl)butan-1-amine
CID 82542986
methyl 5-(4-aminobutan-2-yl)-3-fluoro-2-methoxybenzoate
CID 117391059
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
3-(2-bromo-3-fluoro-5,6-dimethoxyphenyl)butan-1-amine
CID 117491312
3-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
CID 117328028
4-(4-aminobutan-2-yl)-2-methoxy-6-methylphenol
CID 117299254
3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
CID 117327116
2-(3-fluoro-5-methoxy-4-propan-2-ylphenyl)propan-1-amine
CID 117324048
3-(2,4-difluoro-5-methoxyphenyl)butan-1-amine
CID 117306573
2-(3,4-dimethoxy-5-methylphenyl)propan-1-amine
CID 117299386

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine?
The IUPAC name of 3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine (CID 117327114) is 3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine.
What is the SMILES notation for 3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine?
The canonical SMILES for 3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine is COc1cc(C(C)CCN)cc(F)c1OC.
What is the InChIKey of 3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine?
The InChIKey is VNNQWLNPCOLDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO2/c1-8(4-5-14)9-6-10(13)12(16-3)11(7-9)15-2/h6-8H,4-5,14H2,1-3H3.
What are the key properties of 3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine?
3-(3-fluoro-4,5-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-4,5-dimethoxyphenyl)butan-1-amine is sourced from PubChem (CID 117327114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).