methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate

C14H22N2O2 — CID 83217246

IUPACmethyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
SMILESCCCNC1CCCc2cn(CC(=O)OC)cc21
InChIInChI=1S/C14H22N2O2/c1-3-7-15-13-6-4-5-11-8-16(9-12(11)13)10-14(17)18-2/h8-9,13,15H,3-7,10H2,1-2H3
InChIKeyFKPIWYXJGMSISM-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.04
Rot. Bonds5

About methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate

methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate (PubChem CID 83217246) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
PubChem CID83217246
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
SMILESCCCNC1CCCc2cn(CC(=O)OC)cc21
InChIInChI=1S/C14H22N2O2/c1-3-7-15-13-6-4-5-11-8-16(9-12(11)13)10-14(17)18-2/h8-9,13,15H,3-7,10H2,1-2H3
InChIKeyFKPIWYXJGMSISM-UHFFFAOYSA-N
XLogP2.04
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-(propylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]acetate
CID 83213418
methyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
CID 83214267
methyl 3-[4-(propylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]propanoate
CID 83212592
N-(2-methoxyethyl)-2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide
CID 83203970
N-(cyclopropylmethyl)-2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide
CID 83203803
N-(2-methylpropyl)-2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetamide
CID 83203090
butyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
CID 83214494
2-(cyclohexylmethyl)-N-propyl-4,5,6,7-tetrahydroisoindol-4-amine
CID 83216626
N-propyl-2-(2,2,2-trifluoroethoxymethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 106705517
N-methyl-3-[4-(propylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]propanamide
CID 83213506
2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-N-(3-methoxypropyl)acetamide
CID 83212167
2-(2-ethoxyethyl)-N-propyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83212672

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate (CID 83217246) is methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate is CCCNC1CCCc2cn(CC(=O)OC)cc21.
What is the InChIKey of methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate?
The InChIKey is FKPIWYXJGMSISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-3-7-15-13-6-4-5-11-8-16(9-12(11)13)10-14(17)18-2/h8-9,13,15H,3-7,10H2,1-2H3.
What are the key properties of methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate?
methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate has a molecular weight of 250.34 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(propylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 83217246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).