1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one

C18H36N2O — CID 20750263

IUPAC1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CN1CCCCCCC1)C(=O)C(C)(C)C
InChIInChI=1S/C18H36N2O/c1-17(2,3)16(21)15(19-18(4,5)6)14-20-12-10-8-7-9-11-13-20/h15,19H,7-14H2,1-6H3
InChIKeyJUTQCTNFBBWBGM-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.62
Rot. Bonds4

About 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one

1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one (PubChem CID 20750263) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
PubChem CID20750263
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one
SMILESCC(C)(C)NC(CN1CCCCCCC1)C(=O)C(C)(C)C
InChIInChI=1S/C18H36N2O/c1-17(2,3)16(21)15(19-18(4,5)6)14-20-12-10-8-7-9-11-13-20/h15,19H,7-14H2,1-6H3
InChIKeyJUTQCTNFBBWBGM-UHFFFAOYSA-N
XLogP3.62
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The IUPAC name of 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one (CID 20750263) is 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one is CC(C)(C)NC(CN1CCCCCCC1)C(=O)C(C)(C)C.
What is the InChIKey of 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
The InChIKey is JUTQCTNFBBWBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-17(2,3)16(21)15(19-18(4,5)6)14-20-12-10-8-7-9-11-13-20/h15,19H,7-14H2,1-6H3.
What are the key properties of 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one?
1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one has a molecular weight of 296.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-(tert-butylamino)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 20750263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).