2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one

C18H35NO — CID 20750342

IUPAC2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one
SMILESCC1CCCCC1CC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C18H35NO/c1-13-10-8-9-11-14(13)12-15(19-18(5,6)7)16(20)17(2,3)4/h13-15,19H,8-12H2,1-7H3
InChIKeyGIVPKBCJBKUSMB-UHFFFAOYSA-N
MW281.48 g/mol
LogP4.57
Rot. Bonds4

About 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one

2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one (PubChem CID 20750342) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one.

Molecular Properties

Compound Name2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one
PubChem CID20750342
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one
SMILESCC1CCCCC1CC(NC(C)(C)C)C(=O)C(C)(C)C
InChIInChI=1S/C18H35NO/c1-13-10-8-9-11-14(13)12-15(19-18(5,6)7)16(20)17(2,3)4/h13-15,19H,8-12H2,1-7H3
InChIKeyGIVPKBCJBKUSMB-UHFFFAOYSA-N
XLogP4.57
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one?
The IUPAC name of 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one (CID 20750342) is 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one.
What is the SMILES notation for 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one?
The canonical SMILES for 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one is CC1CCCCC1CC(NC(C)(C)C)C(=O)C(C)(C)C.
What is the InChIKey of 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one?
The InChIKey is GIVPKBCJBKUSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO/c1-13-10-8-9-11-14(13)12-15(19-18(5,6)7)16(20)17(2,3)4/h13-15,19H,8-12H2,1-7H3.
What are the key properties of 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one?
2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one has a molecular weight of 281.48 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylamino)-4,4-dimethyl-1-(2-methylcyclohexyl)pentan-3-one is sourced from PubChem (CID 20750342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).