(3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate

C15H29NO3 — CID 106666096

IUPAC(3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
SMILESCOC(C)(C)CCOC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C15H29NO3/c1-12-5-7-15(11-16,8-6-12)13(17)19-10-9-14(2,3)18-4/h12H,5-11,16H2,1-4H3
InChIKeyJEASHZTYSCILFM-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.50
Rot. Bonds6

About (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate

(3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate (PubChem CID 106666096) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
PubChem CID106666096
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name(3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
SMILESCOC(C)(C)CCOC(=O)C1(CN)CCC(C)CC1
InChIInChI=1S/C15H29NO3/c1-12-5-7-15(11-16,8-6-12)13(17)19-10-9-14(2,3)18-4/h12H,5-11,16H2,1-4H3
InChIKeyJEASHZTYSCILFM-UHFFFAOYSA-N
XLogP2.50
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methoxy-3-methylbutyl) 1-(aminomethyl)cycloheptane-1-carboxylate
CID 106666128
(3-methoxy-3-methylbutyl) 4-(aminomethyl)oxane-4-carboxylate
CID 106666095
propyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442863
[1-(3-methoxy-3-methylbutoxy)-4-methylcyclohexyl]methanamine
CID 103032500
N-[1-(aminomethyl)-4-methylcyclohexyl]-3-methoxy-3-methylbutanamide
CID 103022522
2-[(2-methylpropan-2-yl)oxy]ethyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 112588020
1-[1-(aminomethyl)-4-methylcyclohexyl]-3-methoxy-3-methylbutan-1-ol
CID 106676604
(4-chlorophenyl)methyl 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442908
2-cyclobutylethyl 1-(aminomethyl)cyclobutane-1-carboxylate
CID 106203040
1-(aminomethyl)-N-(2,2-dimethylpropyl)-4-methylcyclohexane-1-carboxamide
CID 113310485
(3-methylcyclohexyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate
CID 115442890
1-[1-(aminomethyl)-4-methylcyclohexyl]butan-1-one
CID 116604029

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The IUPAC name of (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate (CID 106666096) is (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate.
What is the SMILES notation for (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The canonical SMILES for (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate is COC(C)(C)CCOC(=O)C1(CN)CCC(C)CC1.
What is the InChIKey of (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
The InChIKey is JEASHZTYSCILFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-12-5-7-15(11-16,8-6-12)13(17)19-10-9-14(2,3)18-4/h12H,5-11,16H2,1-4H3.
What are the key properties of (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate?
(3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate has a molecular weight of 271.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-methylbutyl) 1-(aminomethyl)-4-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 106666096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).