1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol

C12H25NO3 — CID 79123515

IUPAC1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol
SMILESCOC(OC)C(O)C1(CN)CCCC(C)C1
InChIInChI=1S/C12H25NO3/c1-9-5-4-6-12(7-9,8-13)10(14)11(15-2)16-3/h9-11,14H,4-8,13H2,1-3H3
InChIKeyKGOGMSLBHGOWAG-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.12
Rot. Bonds5

About 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol

1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol (PubChem CID 79123515) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol
PubChem CID79123515
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol
SMILESCOC(OC)C(O)C1(CN)CCCC(C)C1
InChIInChI=1S/C12H25NO3/c1-9-5-4-6-12(7-9,8-13)10(14)11(15-2)16-3/h9-11,14H,4-8,13H2,1-3H3
InChIKeyKGOGMSLBHGOWAG-UHFFFAOYSA-N
XLogP1.12
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol?
The IUPAC name of 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol (CID 79123515) is 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol?
The canonical SMILES for 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol is COC(OC)C(O)C1(CN)CCCC(C)C1.
What is the InChIKey of 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol?
The InChIKey is KGOGMSLBHGOWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-9-5-4-6-12(7-9,8-13)10(14)11(15-2)16-3/h9-11,14H,4-8,13H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol?
1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol has a molecular weight of 231.34 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-3-methylcyclohexyl]-2,2-dimethoxyethanol is sourced from PubChem (CID 79123515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).