4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine

C27H56N2O2 — CID 160830532

IUPAC4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine
SMILESCOCCN(C)C1CCC(C(C)(C)C)CC1.COCN(C)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H29NO.C13H27NO/c1-14(2,3)12-6-8-13(9-7-12)15(4)10-11-16-5;1-13(2,3)11-6-8-12(9-7-11)14(4)10-15-5/h12-13H,6-11H2,1-5H3;11-12H,6-10H2,1-5H3
InChIKeySGSWUTUDXZPKKM-UHFFFAOYSA-N
MW440.76 g/mol
LogP6.30
Rot. Bonds7

About 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine

4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine (PubChem CID 160830532) has the molecular formula C27H56N2O2 and a molecular weight of 440.76 g/mol. Its IUPAC name is 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine
PubChem CID160830532
Molecular FormulaC27H56N2O2
Molecular Weight440.76 g/mol
Exact Mass440.43
IUPAC Name4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine
SMILESCOCCN(C)C1CCC(C(C)(C)C)CC1.COCN(C)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H29NO.C13H27NO/c1-14(2,3)12-6-8-13(9-7-12)15(4)10-11-16-5;1-13(2,3)11-6-8-12(9-7-11)14(4)10-15-5/h12-13H,6-11H2,1-5H3;11-12H,6-10H2,1-5H3
InChIKeySGSWUTUDXZPKKM-UHFFFAOYSA-N
XLogP6.30
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.76
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-tert-butyl-N-(2-methoxyethyl)-N-methylpyrrolidin-3-amine
CID 166567303
4-[(4-tert-butylcyclohexyl)-methylamino]butan-1-ol
CID 91251733
N-(2-methoxyethyl)-N-methyl-1-methylsulfanylpiperidin-4-amine
CID 145040316
(3S)-1-tert-butyl-N-(2-methoxyethyl)-N,5-dimethylpyrrolidin-3-amine
CID 168820437
butane;ethane;N-(2-methoxyethyl)-N-methylpiperidin-4-amine
CID 144963014
4-tert-butyl-3-[2-methoxyethyl(methyl)amino]cyclohexan-1-ol
CID 165498695
N-(2-methoxyethyl)-N-methylazetidin-3-amine;dihydrochloride
CID 137347103
N-[2-[methoxymethyl-(4-methylcyclohexyl)amino]ethoxymethyl]-N,4-dimethylcyclohexan-1-amine
CID 130207479
4-N-(4-methoxybutyl)-4-N-methylcyclohexane-1,4-diamine
CID 115741538
tert-butylcyclopropane;1-methoxy-2,2-dimethylpropane
CID 161123369
N-[2-(3-amino-2,2-dimethylpropoxy)ethyl]-N-methylcyclopropanamine
CID 102741076
N'-(3-tert-butylcyclobutyl)-N,N,N'-trimethylethane-1,2-diamine
CID 155421326

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine?
The IUPAC name of 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine (CID 160830532) is 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine.
What is the SMILES notation for 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine?
The canonical SMILES for 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine is COCCN(C)C1CCC(C(C)(C)C)CC1.COCN(C)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine?
The InChIKey is SGSWUTUDXZPKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO.C13H27NO/c1-14(2,3)12-6-8-13(9-7-12)15(4)10-11-16-5;1-13(2,3)11-6-8-12(9-7-11)14(4)10-15-5/h12-13H,6-11H2,1-5H3;11-12H,6-10H2,1-5H3.
What are the key properties of 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine?
4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine has a molecular weight of 440.76 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-(2-methoxyethyl)-N-methylcyclohexan-1-amine;4-tert-butyl-N-(methoxymethyl)-N-methylcyclohexan-1-amine is sourced from PubChem (CID 160830532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).