(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine

C16H25FN2O — CID 82544889

IUPAC(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCCCCCN1Cc2c(F)cc(OC)cc2C1CN
InChIInChI=1S/C16H25FN2O/c1-3-4-5-6-7-19-11-14-13(16(19)10-18)8-12(20-2)9-15(14)17/h8-9,16H,3-7,10-11,18H2,1-2H3
InChIKeyVRIQVCWOFORNOW-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.23
Rot. Bonds7

About (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine

(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine (PubChem CID 82544889) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine.

Molecular Properties

Compound Name(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
PubChem CID82544889
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCCCCCN1Cc2c(F)cc(OC)cc2C1CN
InChIInChI=1S/C16H25FN2O/c1-3-4-5-6-7-19-11-14-13(16(19)10-18)8-12(20-2)9-15(14)17/h8-9,16H,3-7,10-11,18H2,1-2H3
InChIKeyVRIQVCWOFORNOW-UHFFFAOYSA-N
XLogP3.23
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82545401
2-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]butan-1-ol
CID 82544896
3-[1-(aminomethyl)-4-fluoro-6-methoxy-1,3-dihydroisoindol-2-yl]phenol
CID 82544879
4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
CID 82545450
3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine
CID 82544696
[4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine
CID 110450239
(2-pentyl-4-phenylmethoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 110450218
2-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine
CID 82545451
1-[1-(aminomethyl)-4,6-difluoro-1,3-dihydroisoindol-2-yl]propan-2-ol
CID 82545074
1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine
CID 54880583
(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171215785
(2-ethyl-4-fluoro-1,3-dihydroisoindol-1-yl)methanamine
CID 82545658

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
The IUPAC name of (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine (CID 82544889) is (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine.
What is the SMILES notation for (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
The canonical SMILES for (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine is CCCCCCN1Cc2c(F)cc(OC)cc2C1CN.
What is the InChIKey of (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
The InChIKey is VRIQVCWOFORNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-3-4-5-6-7-19-11-14-13(16(19)10-18)8-12(20-2)9-15(14)17/h8-9,16H,3-7,10-11,18H2,1-2H3.
What are the key properties of (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine has a molecular weight of 280.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine is sourced from PubChem (CID 82544889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).