3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine

C17H18FNO2 — CID 103397447

IUPAC3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)C2OCCc3ccccc32)c(F)c1
InChIInChI=1S/C17H18FNO2/c1-20-12-6-7-14(15(18)10-12)16(19)17-13-5-3-2-4-11(13)8-9-21-17/h2-7,10,16-17H,8-9,19H2,1H3
InChIKeyFLDATYOUQYZXQV-UHFFFAOYSA-N
MW287.33 g/mol
LogP3.15
Rot. Bonds3

About 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine

3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine (PubChem CID 103397447) has the molecular formula C17H18FNO2 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine
PubChem CID103397447
Molecular FormulaC17H18FNO2
Molecular Weight287.33 g/mol
Exact Mass287.13
IUPAC Name3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine
SMILESCOc1ccc(C(N)C2OCCc3ccccc32)c(F)c1
InChIInChI=1S/C17H18FNO2/c1-20-12-6-7-14(15(18)10-12)16(19)17-13-5-3-2-4-11(13)8-9-21-17/h2-7,10,16-17H,8-9,19H2,1H3
InChIKeyFLDATYOUQYZXQV-UHFFFAOYSA-N
XLogP3.15
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanamine
CID 107515266
3,4-dihydro-1H-isochromen-1-yl-(2,4,5-trimethylphenyl)methanamine
CID 105154979
1-(4-chloro-2-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)-N-methylmethanamine
CID 105173580
3,4-dihydro-1H-isochromen-1-yl-(3-methylphenyl)methanamine
CID 105090457
2,3-dihydro-1-benzofuran-7-yl-(2-fluoro-4-methoxyphenyl)methanol
CID 114744709
(2,3-difluoro-4-methylphenyl)-(3,4-dihydro-1H-isochromen-1-yl)methanol
CID 107516255
(1R)-1-[(1R)-3,4-dihydro-1H-isochromen-1-yl]propan-1-amine
CID 919561
1-(3,4-dihydro-1H-isochromen-1-yl)propan-1-amine
CID 546897
(2-cyclopropylphenyl)-(2-fluoro-4-methoxyphenyl)methanol
CID 103395056
1-(3,4-dihydro-1H-isochromen-1-yl)-2-(2-fluorophenyl)ethanamine
CID 105090028
2-(3-bromo-4-fluorophenyl)-1-(3,4-dihydro-1H-isochromen-1-yl)ethanamine
CID 105111247
(2-fluoro-4-methoxyphenyl)-phenylmethanamine
CID 43561220

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine?
The IUPAC name of 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine (CID 103397447) is 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine.
What is the SMILES notation for 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine?
The canonical SMILES for 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine is COc1ccc(C(N)C2OCCc3ccccc32)c(F)c1.
What is the InChIKey of 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine?
The InChIKey is FLDATYOUQYZXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO2/c1-20-12-6-7-14(15(18)10-12)16(19)17-13-5-3-2-4-11(13)8-9-21-17/h2-7,10,16-17H,8-9,19H2,1H3.
What are the key properties of 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine?
3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine has a molecular weight of 287.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isochromen-1-yl-(2-fluoro-4-methoxyphenyl)methanamine is sourced from PubChem (CID 103397447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).