1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one

C12H19NO — CID 116584514

IUPAC1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one
SMILESCC#CCC(=O)C1CCCCC1CN
InChIInChI=1S/C12H19NO/c1-2-3-8-12(14)11-7-5-4-6-10(11)9-13/h10-11H,4-9,13H2,1H3
InChIKeyNIEGROFIEAHMPO-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.73
Rot. Bonds3

About 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one

1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one (PubChem CID 116584514) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one
PubChem CID116584514
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one
SMILESCC#CCC(=O)C1CCCCC1CN
InChIInChI=1S/C12H19NO/c1-2-3-8-12(14)11-7-5-4-6-10(11)9-13/h10-11H,4-9,13H2,1H3
InChIKeyNIEGROFIEAHMPO-UHFFFAOYSA-N
XLogP1.73
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.73
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

1-[(1S,2R)-2-(aminomethyl)cyclopropyl]pent-3-yn-1-one
CID 178190903
1-[2-(aminomethyl)cyclohexyl]octan-1-one
CID 116584516
1-[2-(aminomethyl)cyclopentyl]-2-cyclohexylethanone
CID 116584345
1-[2-(aminomethyl)cyclohexyl]-3-methylsulfonylpropan-1-one
CID 116584697
1-[2-(aminomethyl)cyclohexyl]-3-ethylsulfonylpropan-1-one
CID 106736580
1-[(1R,2S)-2-(aminomethyl)cyclopentyl]ethanone
CID 131112690
methyl 2-(aminomethyl)cyclohexane-1-carboxylate;hydrobromide
CID 173135455
1-[2-(aminomethyl)cyclohexyl]-2-(oxan-4-yl)ethanone
CID 116584632
1-[2-(aminomethyl)cyclopentyl]but-3-en-1-one
CID 116584185
[(1S,2R)-2-(aminomethyl)cyclopentyl]-cyclohexylmethanone
CID 130649723
trans-methyl (1S,2R)-2-(aminomethyl)cyclopentane-1-carboxylate
CID 84716638
(2-pent-3-ynylcyclopentyl)methanamine
CID 104813751

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one?
The IUPAC name of 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one (CID 116584514) is 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one?
The canonical SMILES for 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one is CC#CCC(=O)C1CCCCC1CN.
What is the InChIKey of 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one?
The InChIKey is NIEGROFIEAHMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-8-12(14)11-7-5-4-6-10(11)9-13/h10-11H,4-9,13H2,1H3.
What are the key properties of 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one?
1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one has a molecular weight of 193.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)cyclohexyl]pent-3-yn-1-one is sourced from PubChem (CID 116584514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).