1-(1-aminocyclohexyl)-3-propoxypropan-2-one

C12H23NO2 — CID 116579057

IUPAC1-(1-aminocyclohexyl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)CC1(N)CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-8-15-10-11(14)9-12(13)6-4-3-5-7-12/h2-10,13H2,1H3
InChIKeyFZFQTQLIRIQREQ-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.03
Rot. Bonds6

About 1-(1-aminocyclohexyl)-3-propoxypropan-2-one

1-(1-aminocyclohexyl)-3-propoxypropan-2-one (PubChem CID 116579057) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(1-aminocyclohexyl)-3-propoxypropan-2-one.

Molecular Properties

Compound Name1-(1-aminocyclohexyl)-3-propoxypropan-2-one
PubChem CID116579057
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(1-aminocyclohexyl)-3-propoxypropan-2-one
SMILESCCCOCC(=O)CC1(N)CCCCC1
InChIInChI=1S/C12H23NO2/c1-2-8-15-10-11(14)9-12(13)6-4-3-5-7-12/h2-10,13H2,1H3
InChIKeyFZFQTQLIRIQREQ-UHFFFAOYSA-N
XLogP2.03
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 ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclohexyl)-3-propoxypropan-2-one?
The IUPAC name of 1-(1-aminocyclohexyl)-3-propoxypropan-2-one (CID 116579057) is 1-(1-aminocyclohexyl)-3-propoxypropan-2-one.
What is the SMILES notation for 1-(1-aminocyclohexyl)-3-propoxypropan-2-one?
The canonical SMILES for 1-(1-aminocyclohexyl)-3-propoxypropan-2-one is CCCOCC(=O)CC1(N)CCCCC1.
What is the InChIKey of 1-(1-aminocyclohexyl)-3-propoxypropan-2-one?
The InChIKey is FZFQTQLIRIQREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-2-8-15-10-11(14)9-12(13)6-4-3-5-7-12/h2-10,13H2,1H3.
What are the key properties of 1-(1-aminocyclohexyl)-3-propoxypropan-2-one?
1-(1-aminocyclohexyl)-3-propoxypropan-2-one has a molecular weight of 213.32 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclohexyl)-3-propoxypropan-2-one is sourced from PubChem (CID 116579057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).