1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine

C13H27NO — CID 79575349

IUPAC1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine
SMILESCCCOCC(N)C1CCC(C)(C)CC1
InChIInChI=1S/C13H27NO/c1-4-9-15-10-12(14)11-5-7-13(2,3)8-6-11/h11-12H,4-10,14H2,1-3H3
InChIKeyQUFDRRRAENOEOT-UHFFFAOYSA-N
MW213.36 g/mol
LogP2.96
Rot. Bonds5

About 1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine

1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine (PubChem CID 79575349) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine
PubChem CID79575349
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine
SMILESCCCOCC(N)C1CCC(C)(C)CC1
InChIInChI=1S/C13H27NO/c1-4-9-15-10-12(14)11-5-7-13(2,3)8-6-11/h11-12H,4-10,14H2,1-3H3
InChIKeyQUFDRRRAENOEOT-UHFFFAOYSA-N
XLogP2.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(4,4-dimethylcyclohexyl)-2-propoxyethanamine?
The IUPAC name of 1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine (CID 79575349) is 1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine.
What is the SMILES notation for 1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine?
The canonical SMILES for 1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine is CCCOCC(N)C1CCC(C)(C)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine?
The InChIKey is QUFDRRRAENOEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO/c1-4-9-15-10-12(14)11-5-7-13(2,3)8-6-11/h11-12H,4-10,14H2,1-3H3.
What are the key properties of 1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine?
1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine has a molecular weight of 213.36 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-2-propoxyethanamine is sourced from PubChem (CID 79575349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).