[4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine

C20H33N3O — CID 110450239

IUPAC[4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCCCCCN1Cc2c(OC3CCN(C)CC3)cccc2C1CN
InChIInChI=1S/C20H33N3O/c1-3-4-5-11-23-15-18-17(19(23)14-21)7-6-8-20(18)24-16-9-12-22(2)13-10-16/h6-8,16,19H,3-5,9-15,21H2,1-2H3
InChIKeyMAZHSWQRRIFPFE-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.17
Rot. Bonds7

About [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine

[4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 110450239) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID110450239
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC Name[4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine
SMILESCCCCCN1Cc2c(OC3CCN(C)CC3)cccc2C1CN
InChIInChI=1S/C20H33N3O/c1-3-4-5-11-23-15-18-17(19(23)14-21)7-6-8-20(18)24-16-9-12-22(2)13-10-16/h6-8,16,19H,3-5,9-15,21H2,1-2H3
InChIKeyMAZHSWQRRIFPFE-UHFFFAOYSA-N
XLogP3.17
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine (CID 110450239) is [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine is CCCCCN1Cc2c(OC3CCN(C)CC3)cccc2C1CN.
What is the InChIKey of [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is MAZHSWQRRIFPFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-3-4-5-11-23-15-18-17(19(23)14-21)7-6-8-20(18)24-16-9-12-22(2)13-10-16/h6-8,16,19H,3-5,9-15,21H2,1-2H3.
What are the key properties of [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine?
[4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 331.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpiperidin-4-yl)oxy-2-pentyl-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 110450239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).