2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine

C21H39N3 — CID 155264188

IUPAC2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine
SMILESCCCC1C(CCN)C2CC=CC(C)C2N1C1CCC(C)CN1C
InChIInChI=1S/C21H39N3/c1-5-7-19-17(12-13-22)18-9-6-8-16(3)21(18)24(19)20-11-10-15(2)14-23(20)4/h6,8,15-21H,5,7,9-14,22H2,1-4H3
InChIKeyJNUILBMOZQHPMJ-UHFFFAOYSA-N
MW333.56 g/mol
LogP3.70
Rot. Bonds5

About 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine

2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine (PubChem CID 155264188) has the molecular formula C21H39N3 and a molecular weight of 333.56 g/mol. Its IUPAC name is 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine.

Molecular Properties

Compound Name2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine
PubChem CID155264188
Molecular FormulaC21H39N3
Molecular Weight333.56 g/mol
Exact Mass333.31
IUPAC Name2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine
SMILESCCCC1C(CCN)C2CC=CC(C)C2N1C1CCC(C)CN1C
InChIInChI=1S/C21H39N3/c1-5-7-19-17(12-13-22)18-9-6-8-16(3)21(18)24(19)20-11-10-15(2)14-23(20)4/h6,8,15-21H,5,7,9-14,22H2,1-4H3
InChIKeyJNUILBMOZQHPMJ-UHFFFAOYSA-N
XLogP3.70
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine?
The IUPAC name of 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine (CID 155264188) is 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine.
What is the SMILES notation for 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine?
The canonical SMILES for 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine is CCCC1C(CCN)C2CC=CC(C)C2N1C1CCC(C)CN1C.
What is the InChIKey of 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine?
The InChIKey is JNUILBMOZQHPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N3/c1-5-7-19-17(12-13-22)18-9-6-8-16(3)21(18)24(19)20-11-10-15(2)14-23(20)4/h6,8,15-21H,5,7,9-14,22H2,1-4H3.
What are the key properties of 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine?
2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine has a molecular weight of 333.56 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,5-dimethylpiperidin-2-yl)-7-methyl-2-propyl-2,3,3a,4,7,7a-hexahydroindol-3-yl]ethanamine is sourced from PubChem (CID 155264188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).