1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine

C18H32N2 — CID 79177412

IUPAC1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine
SMILESCC1CN(CC(N)C23CC4CC(CC(C4)C2)C3)CC1C
InChIInChI=1S/C18H32N2/c1-12-9-20(10-13(12)2)11-17(19)18-6-14-3-15(7-18)5-16(4-14)8-18/h12-17H,3-11,19H2,1-2H3
InChIKeyKFHSBWGSKXUUBG-UHFFFAOYSA-N
MW276.47 g/mol
LogP3.12
Rot. Bonds3

About 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine

1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine (PubChem CID 79177412) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine
PubChem CID79177412
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine
SMILESCC1CN(CC(N)C23CC4CC(CC(C4)C2)C3)CC1C
InChIInChI=1S/C18H32N2/c1-12-9-20(10-13(12)2)11-17(19)18-6-14-3-15(7-18)5-16(4-14)8-18/h12-17H,3-11,19H2,1-2H3
InChIKeyKFHSBWGSKXUUBG-UHFFFAOYSA-N
XLogP3.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine?
The IUPAC name of 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine (CID 79177412) is 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine?
The canonical SMILES for 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine is CC1CN(CC(N)C23CC4CC(CC(C4)C2)C3)CC1C.
What is the InChIKey of 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine?
The InChIKey is KFHSBWGSKXUUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2/c1-12-9-20(10-13(12)2)11-17(19)18-6-14-3-15(7-18)5-16(4-14)8-18/h12-17H,3-11,19H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine?
1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine has a molecular weight of 276.47 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(3,4-dimethylpyrrolidin-1-yl)ethanamine is sourced from PubChem (CID 79177412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).