1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one

C12H23NO2 — CID 116614286

IUPAC1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one
SMILESCCOCC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-15-9-11(14)8-12(10-13)6-4-3-5-7-12/h2-10,13H2,1H3
InChIKeyQBSJVUUNKPADIC-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.89
Rot. Bonds6

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

1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one (PubChem CID 116614286) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one
PubChem CID116614286
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one
SMILESCCOCC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-15-9-11(14)8-12(10-13)6-4-3-5-7-12/h2-10,13H2,1H3
InChIKeyQBSJVUUNKPADIC-UHFFFAOYSA-N
XLogP1.89
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(aminomethyl)cyclobutyl]-3-methoxypropan-2-one
CID 116599421
1-[1-(aminomethyl)cyclohexyl]-4-methylhexan-2-one
CID 116614308
1-ethoxy-3-[1-(methylamino)cyclohexyl]propan-2-one
CID 116575344
2-[1-(aminomethyl)cyclohexyl]-N-ethoxyacetamide
CID 104678316
1-[1-(aminomethyl)cyclohexyl]-2-ethoxyethanone
CID 116600542
1-[1-(aminomethyl)cyclohexyl]-4-methylidenehexan-2-one
CID 116614510
2-[1-(aminomethyl)cyclohexyl]-N,N-dipropylacetamide
CID 104677371
ethyl 2-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]acetate
CID 83316807
2-[1-(aminomethyl)cyclohexyl]-N-cyclopentyl-N-methylacetamide
CID 113440139
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
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]-3-ethoxypropan-2-one?
The IUPAC name of 1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one (CID 116614286) is 1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one.
What is the SMILES notation for 1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one?
The canonical SMILES for 1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one is CCOCC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one?
The InChIKey is QBSJVUUNKPADIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-15-9-11(14)8-12(10-13)6-4-3-5-7-12/h2-10,13H2,1H3.
What are the key properties of 1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one?
1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one has a molecular weight of 213.32 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclohexyl]-3-ethoxypropan-2-one is sourced from PubChem (CID 116614286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).