4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one

C18H35NO — CID 116578415

IUPAC4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one
SMILESCC1CCC(C(=O)CCC(CCN)C(C)(C)C)CC1C
InChIInChI=1S/C18H35NO/c1-13-6-7-15(12-14(13)2)17(20)9-8-16(10-11-19)18(3,4)5/h13-16H,6-12,19H2,1-5H3
InChIKeyLDXVTUTZVAZKTR-UHFFFAOYSA-N
MW281.48 g/mol
LogP4.42
Rot. Bonds6

About 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one

4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one (PubChem CID 116578415) has the molecular formula C18H35NO and a molecular weight of 281.48 g/mol. Its IUPAC name is 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one.

Molecular Properties

Compound Name4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one
PubChem CID116578415
Molecular FormulaC18H35NO
Molecular Weight281.48 g/mol
Exact Mass281.27
IUPAC Name4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one
SMILESCC1CCC(C(=O)CCC(CCN)C(C)(C)C)CC1C
InChIInChI=1S/C18H35NO/c1-13-6-7-15(12-14(13)2)17(20)9-8-16(10-11-19)18(3,4)5/h13-16H,6-12,19H2,1-5H3
InChIKeyLDXVTUTZVAZKTR-UHFFFAOYSA-N
XLogP4.42
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(3,4-dimethylcyclohexyl)butan-1-one
CID 116553232
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
1-(3,4-dimethylcyclohexyl)-4,5-dimethyloctan-1-one
CID 90160805
3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116581016
1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
CID 79953893
5-(2-aminoethyl)-1-(2-bicyclo[2.2.1]heptanyl)-6,6-dimethylheptan-2-one
CID 116578391
tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
6-amino-1-cyclopropyl-4-ethylhexan-1-one
CID 116578317
4-(2-aminoethyl)-N,5,5-trimethyl-N-(2-methyloxolan-3-yl)hexanamide
CID 82738770
4-(2-aminoethyl)-N-[(4-hydroxycyclohexyl)methyl]-5,5-dimethylhexanamide
CID 106135446
4-(2-aminoethyl)-1-(3,4-dimethoxypyrrolidin-1-yl)-5,5-dimethylhexan-1-one
CID 103533203
1-(3,4-dimethylcyclohexyl)-2-propan-2-yloxyethanone
CID 105105339

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one?
The IUPAC name of 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one (CID 116578415) is 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one.
What is the SMILES notation for 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one?
The canonical SMILES for 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one is CC1CCC(C(=O)CCC(CCN)C(C)(C)C)CC1C.
What is the InChIKey of 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one?
The InChIKey is LDXVTUTZVAZKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO/c1-13-6-7-15(12-14(13)2)17(20)9-8-16(10-11-19)18(3,4)5/h13-16H,6-12,19H2,1-5H3.
What are the key properties of 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one?
4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one has a molecular weight of 281.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-1-(3,4-dimethylcyclohexyl)-5,5-dimethylhexan-1-one is sourced from PubChem (CID 116578415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).