methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate

C12H23NO2 — CID 66098304

IUPACmethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate
SMILESCOC(=O)CC1(CN)CCC(C)(C)CC1
InChIInChI=1S/C12H23NO2/c1-11(2)4-6-12(9-13,7-5-11)8-10(14)15-3/h4-9,13H2,1-3H3
InChIKeyQWZIWFSQLTYPIY-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.09
Rot. Bonds3

About methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate

methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate (PubChem CID 66098304) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate
PubChem CID66098304
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namemethyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate
SMILESCOC(=O)CC1(CN)CCC(C)(C)CC1
InChIInChI=1S/C12H23NO2/c1-11(2)4-6-12(9-13,7-5-11)8-10(14)15-3/h4-9,13H2,1-3H3
InChIKeyQWZIWFSQLTYPIY-UHFFFAOYSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[1-(aminomethyl)-4,4-dimethylcycloheptyl]acetate
CID 66098922
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetic acid
CID 10776157
methyl 2-[1-(aminomethyl)-4-tert-butylcycloheptyl]acetate
CID 66096622
methyl 2-[3-(aminomethyl)thian-3-yl]acetate
CID 66097444
methyl 2-(1-propylcyclopropyl)acetate
CID 123587364
[2-[1-(aminomethyl)-3,3-diethylcyclopentyl]acetyl] 2-[1-(aminomethyl)-3,3-dimethylcyclopentyl]acetate
CID 90869255
tert-butyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161398
propyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161128
2-methylpropyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81161222
methyl 2-[1-(2-fluoroethylsulfanylmethyl)cyclopropyl]acetate
CID 107776396
cyclobutyl 2-[1-(aminomethyl)cyclobutyl]acetate
CID 81162285
methyl 2-[1-[(3-amino-2-hydroxypropyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778117

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate?
The IUPAC name of methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate (CID 66098304) is methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate.
What is the SMILES notation for methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate?
The canonical SMILES for methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate is COC(=O)CC1(CN)CCC(C)(C)CC1.
What is the InChIKey of methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate?
The InChIKey is QWZIWFSQLTYPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-11(2)4-6-12(9-13,7-5-11)8-10(14)15-3/h4-9,13H2,1-3H3.
What are the key properties of methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate?
methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate has a molecular weight of 213.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetate is sourced from PubChem (CID 66098304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).