2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one

C13H21NO — CID 116606671

IUPAC2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)C1CCC(CC)CC1
InChIInChI=1S/C13H21NO/c1-3-5-12(14)13(15)11-8-6-10(4-2)7-9-11/h1,10-12H,4-9,14H2,2H3
InChIKeyWURAMMXVBQWAQS-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.12
Rot. Bonds4

About 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one

2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one (PubChem CID 116606671) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one.

Molecular Properties

Compound Name2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one
PubChem CID116606671
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one
SMILESC#CCC(N)C(=O)C1CCC(CC)CC1
InChIInChI=1S/C13H21NO/c1-3-5-12(14)13(15)11-8-6-10(4-2)7-9-11/h1,10-12H,4-9,14H2,2H3
InChIKeyWURAMMXVBQWAQS-UHFFFAOYSA-N
XLogP2.12
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(4-ethylcyclohexyl)-2-methyl-3-oxopropanoate
CID 66339441
2-amino-1-cyclopropylhexan-1-one
CID 116556854
ethyl 2-(4-ethylcyclohexanecarbonyl)pentanoate
CID 83049003
cyclopropanecarboxylic acid;ethylcyclopropane
CID 70624610
3-amino-3-cyclopropyl-1-(4-ethylcyclohexyl)propan-1-one
CID 116608822
(2S)-2-amino-1-[4-(aminomethyl)cyclohexyl]-4-methylpentan-1-one
CID 139632944
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)pent-4-yn-1-one
CID 116606560
4-ethylcyclohexane-1-carboxylic acid;hydrochloride
CID 67721587
4-ethylcyclohexane-1-carbothioamide
CID 64749084
2-amino-1-(4-ethylcyclohexyl)-2-methylpropan-1-one
CID 116560204
1-(4-ethylcyclohexyl)-3-methylbutan-1-one
CID 64773765
acetic acid;ethylcyclopropane
CID 175213909

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one?
The IUPAC name of 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one (CID 116606671) is 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one.
What is the SMILES notation for 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one?
The canonical SMILES for 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one is C#CCC(N)C(=O)C1CCC(CC)CC1.
What is the InChIKey of 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one?
The InChIKey is WURAMMXVBQWAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-5-12(14)13(15)11-8-6-10(4-2)7-9-11/h1,10-12H,4-9,14H2,2H3.
What are the key properties of 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one?
2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one has a molecular weight of 207.32 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-ethylcyclohexyl)pent-4-yn-1-one is sourced from PubChem (CID 116606671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).