[1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine

C18H37N3 — CID 81303249

IUPAC[1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine
SMILESCCC(C)N1CCN(C2(CN)CCC(C)(C)CC2C)CC1
InChIInChI=1S/C18H37N3/c1-6-16(3)20-9-11-21(12-10-20)18(14-19)8-7-17(4,5)13-15(18)2/h15-16H,6-14,19H2,1-5H3
InChIKeyGEJXAPWKGGWFHF-UHFFFAOYSA-N
MW295.51 g/mol
LogP2.95
Rot. Bonds4

About [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine

[1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine (PubChem CID 81303249) has the molecular formula C18H37N3 and a molecular weight of 295.51 g/mol. Its IUPAC name is [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine.

Molecular Properties

Compound Name[1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine
PubChem CID81303249
Molecular FormulaC18H37N3
Molecular Weight295.51 g/mol
Exact Mass295.30
IUPAC Name[1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine
SMILESCCC(C)N1CCN(C2(CN)CCC(C)(C)CC2C)CC1
InChIInChI=1S/C18H37N3/c1-6-16(3)20-9-11-21(12-10-20)18(14-19)8-7-17(4,5)13-15(18)2/h15-16H,6-14,19H2,1-5H3
InChIKeyGEJXAPWKGGWFHF-UHFFFAOYSA-N
XLogP2.95
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.51
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine?
The IUPAC name of [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine (CID 81303249) is [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine.
What is the SMILES notation for [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine?
The canonical SMILES for [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine is CCC(C)N1CCN(C2(CN)CCC(C)(C)CC2C)CC1.
What is the InChIKey of [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine?
The InChIKey is GEJXAPWKGGWFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3/c1-6-16(3)20-9-11-21(12-10-20)18(14-19)8-7-17(4,5)13-15(18)2/h15-16H,6-14,19H2,1-5H3.
What are the key properties of [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine?
[1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine has a molecular weight of 295.51 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-butan-2-ylpiperazin-1-yl)-2,4,4-trimethylcyclohexyl]methanamine is sourced from PubChem (CID 81303249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).