2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine

C19H28N2 — CID 115799166

IUPAC2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine
SMILESCC12CC3CC(C)(C1)CC(CC(N)c1cccnc1)(C3)C2
InChIInChI=1S/C19H28N2/c1-17-6-14-7-18(2,11-17)13-19(8-14,12-17)9-16(20)15-4-3-5-21-10-15/h3-5,10,14,16H,6-9,11-13,20H2,1-2H3
InChIKeyPAVWIGZTLKJGNI-UHFFFAOYSA-N
MW284.45 g/mol
LogP4.47
Rot. Bonds3

About 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine

2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine (PubChem CID 115799166) has the molecular formula C19H28N2 and a molecular weight of 284.45 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine
PubChem CID115799166
Molecular FormulaC19H28N2
Molecular Weight284.45 g/mol
Exact Mass284.23
IUPAC Name2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine
SMILESCC12CC3CC(C)(C1)CC(CC(N)c1cccnc1)(C3)C2
InChIInChI=1S/C19H28N2/c1-17-6-14-7-18(2,11-17)13-19(8-14,12-17)9-16(20)15-4-3-5-21-10-15/h3-5,10,14,16H,6-9,11-13,20H2,1-2H3
InChIKeyPAVWIGZTLKJGNI-UHFFFAOYSA-N
XLogP4.47
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine?
The IUPAC name of 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine (CID 115799166) is 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine.
What is the SMILES notation for 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine?
The canonical SMILES for 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine is CC12CC3CC(C)(C1)CC(CC(N)c1cccnc1)(C3)C2.
What is the InChIKey of 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine?
The InChIKey is PAVWIGZTLKJGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2/c1-17-6-14-7-18(2,11-17)13-19(8-14,12-17)9-16(20)15-4-3-5-21-10-15/h3-5,10,14,16H,6-9,11-13,20H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine?
2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine has a molecular weight of 284.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-adamantyl)-1-pyridin-3-ylethanamine is sourced from PubChem (CID 115799166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).