2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol

C14H21FN2O2 — CID 82544896

IUPAC2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol
SMILESCCC(CO)N1Cc2c(F)cc(OC)cc2C1CN
InChIInChI=1S/C14H21FN2O2/c1-3-9(8-18)17-7-12-11(14(17)6-16)4-10(19-2)5-13(12)15/h4-5,9,14,18H,3,6-8,16H2,1-2H3
InChIKeyODXGEMKIFALCJE-UHFFFAOYSA-N
MW268.33 g/mol
LogP1.42
Rot. Bonds5

About 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol

2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol (PubChem CID 82544896) has the molecular formula C14H21FN2O2 and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol
PubChem CID82544896
Molecular FormulaC14H21FN2O2
Molecular Weight268.33 g/mol
Exact Mass268.16
IUPAC Name2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol
SMILESCCC(CO)N1Cc2c(F)cc(OC)cc2C1CN
InChIInChI=1S/C14H21FN2O2/c1-3-9(8-18)17-7-12-11(14(17)6-16)4-10(19-2)5-13(12)15/h4-5,9,14,18H,3,6-8,16H2,1-2H3
InChIKeyODXGEMKIFALCJE-UHFFFAOYSA-N
XLogP1.42
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544889
2-[1-(aminomethyl)-4,5-dichloro-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82544396
3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol
CID 82544879
(6-methoxy-2-propan-2-yl-1,3-dihydroisoindol-1-yl)methanamine
CID 82545491
(2S)-2-amino-2-(2,6-difluoro-4-methoxyphenyl)ethanol;hydrochloride
CID 171215809
1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol
CID 82545074
[5-(2-fluoro-4,6-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117424729
[4-methoxy-2-[1-(4-methoxyphenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 110449570
8-fluoro-6-methoxy-3-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-amine
CID 102880090
(5S)-1-fluoro-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 79014491
(3R)-3-amino-3-(2,6-difluoro-4-methoxyphenyl)propan-1-ol;hydrochloride
CID 171215813
(2,6-difluoro-4-methoxyphenyl)methanol
CID 3736239

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol?
The IUPAC name of 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol (CID 82544896) is 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol.
What is the SMILES notation for 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol?
The canonical SMILES for 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol is CCC(CO)N1Cc2c(F)cc(OC)cc2C1CN.
What is the InChIKey of 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol?
The InChIKey is ODXGEMKIFALCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O2/c1-3-9(8-18)17-7-12-11(14(17)6-16)4-10(19-2)5-13(12)15/h4-5,9,14,18H,3,6-8,16H2,1-2H3.
What are the key properties of 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol?
2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol has a molecular weight of 268.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol is sourced from PubChem (CID 82544896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).