1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine

C17H27N3 — CID 62998786

IUPAC1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cncn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3/c1-12(19-10-16-9-18-11-20(16)2)17-6-13-3-14(7-17)5-15(4-13)8-17/h9,11-15,19H,3-8,10H2,1-2H3
InChIKeyZWNZYXFQHWTWNQ-UHFFFAOYSA-N
MW273.42 g/mol
LogP3.11
Rot. Bonds4

About 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine

1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine (PubChem CID 62998786) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
PubChem CID62998786
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cncn1C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H27N3/c1-12(19-10-16-9-18-11-20(16)2)17-6-13-3-14(7-17)5-15(4-13)8-17/h9,11-15,19H,3-8,10H2,1-2H3
InChIKeyZWNZYXFQHWTWNQ-UHFFFAOYSA-N
XLogP3.11
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine (CID 62998786) is 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine is CC(NCc1cncn1C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The InChIKey is ZWNZYXFQHWTWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3/c1-12(19-10-16-9-18-11-20(16)2)17-6-13-3-14(7-17)5-15(4-13)8-17/h9,11-15,19H,3-8,10H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine has a molecular weight of 273.42 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 62998786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).