1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol

C15H31NO3 — CID 79125051

IUPAC1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol
SMILESCOC(OC)C(O)C1(CN)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H31NO3/c1-14(2,3)11-6-8-15(10-16,9-7-11)12(17)13(18-4)19-5/h11-13,17H,6-10,16H2,1-5H3
InChIKeyVIZZKGMZJHYKCH-UHFFFAOYSA-N
MW273.42 g/mol
LogP2.15
Rot. Bonds5

About 1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol

1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol (PubChem CID 79125051) has the molecular formula C15H31NO3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol
PubChem CID79125051
Molecular FormulaC15H31NO3
Molecular Weight273.42 g/mol
Exact Mass273.23
IUPAC Name1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol
SMILESCOC(OC)C(O)C1(CN)CCC(C(C)(C)C)CC1
InChIInChI=1S/C15H31NO3/c1-14(2,3)11-6-8-15(10-16,9-7-11)12(17)13(18-4)19-5/h11-13,17H,6-10,16H2,1-5H3
InChIKeyVIZZKGMZJHYKCH-UHFFFAOYSA-N
XLogP2.15
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 52.15
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)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol?
The IUPAC name of 1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol (CID 79125051) is 1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol?
The canonical SMILES for 1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol is COC(OC)C(O)C1(CN)CCC(C(C)(C)C)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol?
The InChIKey is VIZZKGMZJHYKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO3/c1-14(2,3)11-6-8-15(10-16,9-7-11)12(17)13(18-4)19-5/h11-13,17H,6-10,16H2,1-5H3.
What are the key properties of 1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol?
1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol has a molecular weight of 273.42 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-tert-butylcyclohexyl]-2,2-dimethoxyethanol is sourced from PubChem (CID 79125051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).