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

C16H26N2O — CID 82545401

IUPAC(2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCCCCCN1Cc2c(OC)cccc2C1CN
InChIInChI=1S/C16H26N2O/c1-3-4-5-6-10-18-12-14-13(15(18)11-17)8-7-9-16(14)19-2/h7-9,15H,3-6,10-12,17H2,1-2H3
InChIKeyPFEFCLOFGGRIIR-UHFFFAOYSA-N
MW262.40 g/mol
LogP3.09
Rot. Bonds7

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

(2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine (PubChem CID 82545401) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is (2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine.

Molecular Properties

Compound Name(2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
PubChem CID82545401
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name(2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine
SMILESCCCCCCN1Cc2c(OC)cccc2C1CN
InChIInChI=1S/C16H26N2O/c1-3-4-5-6-10-18-12-14-13(15(18)11-17)8-7-9-16(14)19-2/h7-9,15H,3-6,10-12,17H2,1-2H3
InChIKeyPFEFCLOFGGRIIR-UHFFFAOYSA-N
XLogP3.09
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 53.09
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

[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
3-[1-(aminomethyl)-4-methoxy-1,3-dihydroisoindol-2-yl]-N-benzyl-N-methylpropan-1-amine
CID 110449575
[4-methoxy-2-[(1-methylpyrazol-4-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545386
(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544889
(4-methyl-2-propyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82545739
[4-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545594
[2-(3-methoxypropyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545280
[4-methoxy-2-[1-(4-methoxyphenyl)ethyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 110449570
[4-fluoro-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545586
[2-(2-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545248
(5-chloro-4-methyl-2-propyl-1,3-dihydroisoindol-1-yl)methanamine
CID 82544812

Frequently Asked Questions

What is the IUPAC name of (2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
The IUPAC name of (2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine (CID 82545401) is (2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine.
What is the SMILES notation for (2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
The canonical SMILES for (2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine is CCCCCCN1Cc2c(OC)cccc2C1CN.
What is the InChIKey of (2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
The InChIKey is PFEFCLOFGGRIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-3-4-5-6-10-18-12-14-13(15(18)11-17)8-7-9-16(14)19-2/h7-9,15H,3-6,10-12,17H2,1-2H3.
What are the key properties of (2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine?
(2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine has a molecular weight of 262.40 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hexyl-4-methoxy-1,3-dihydroisoindol-1-yl)methanamine is sourced from PubChem (CID 82545401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).