1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one

C14H23NO — CID 116614364

IUPAC1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one
SMILESC#CCCCC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C14H23NO/c1-2-3-5-8-13(16)11-14(12-15)9-6-4-7-10-14/h1H,3-12,15H2
InChIKeyYKSYIYGOVHEMKX-UHFFFAOYSA-N
MW221.34 g/mol
LogP2.66
Rot. Bonds6

About 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one

1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one (PubChem CID 116614364) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one
PubChem CID116614364
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one
SMILESC#CCCCC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C14H23NO/c1-2-3-5-8-13(16)11-14(12-15)9-6-4-7-10-14/h1H,3-12,15H2
InChIKeyYKSYIYGOVHEMKX-UHFFFAOYSA-N
XLogP2.66
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(aminomethyl)cyclohexyl]-6,6,6-trifluorohexan-2-one
CID 116614424
1-aminonon-8-yn-4-one
CID 116553278
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
1-cyclohexylhex-5-yn-1-one
CID 10354296
1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one
CID 116614286
2-[1-(aminomethyl)cyclobutyl]-N-[(1-hydroxycycloheptyl)methyl]acetamide
CID 81169440
1-[1-(aminomethyl)cyclohexyl]-4-methylidenehexan-2-one
CID 116614510
1-[1-(aminomethyl)cyclohexyl]-4-methylhexan-2-one
CID 116614308
2-[1-(aminomethyl)cyclopentyl]-1-pyrrolidin-1-ylethanone
CID 82508182
2-[1-(aminomethyl)cyclohexyl]-N-methylacetamide
CID 59780086
2-[1-(aminomethyl)cyclohexyl]acetic acid;heptane
CID 19361922

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one (CID 116614364) is 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one is C#CCCCC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one?
The InChIKey is YKSYIYGOVHEMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO/c1-2-3-5-8-13(16)11-14(12-15)9-6-4-7-10-14/h1H,3-12,15H2.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one?
1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one has a molecular weight of 221.34 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]hept-6-yn-2-one is sourced from PubChem (CID 116614364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).