[1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine

C17H31N3 — CID 80507358

IUPAC[1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(CC23CC4CC(CC(C4)C2)C3)C(CN)C1
InChIInChI=1S/C17H31N3/c1-19-2-3-20(16(10-18)11-19)12-17-7-13-4-14(8-17)6-15(5-13)9-17/h13-16H,2-12,18H2,1H3
InChIKeyBXBCEBFQNIAEOX-UHFFFAOYSA-N
MW277.46 g/mol
LogP1.78
Rot. Bonds3

About [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine

[1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine (PubChem CID 80507358) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine
PubChem CID80507358
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name[1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine
SMILESCN1CCN(CC23CC4CC(CC(C4)C2)C3)C(CN)C1
InChIInChI=1S/C17H31N3/c1-19-2-3-20(16(10-18)11-19)12-17-7-13-4-14(8-17)6-15(5-13)9-17/h13-16H,2-12,18H2,1H3
InChIKeyBXBCEBFQNIAEOX-UHFFFAOYSA-N
XLogP1.78
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine?
The IUPAC name of [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine (CID 80507358) is [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine.
What is the SMILES notation for [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine?
The canonical SMILES for [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine is CN1CCN(CC23CC4CC(CC(C4)C2)C3)C(CN)C1.
What is the InChIKey of [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine?
The InChIKey is BXBCEBFQNIAEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-19-2-3-20(16(10-18)11-19)12-17-7-13-4-14(8-17)6-15(5-13)9-17/h13-16H,2-12,18H2,1H3.
What are the key properties of [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine?
[1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine has a molecular weight of 277.46 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantylmethyl)-4-methylpiperazin-2-yl]methanamine is sourced from PubChem (CID 80507358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).