methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate

C17H27NO2 — CID 106509351

IUPACmethyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate
SMILESCOC(=O)C(CN)(CCC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C17H27NO2/c1-13-6-8-14(9-7-13)17(12-18,15(19)20-5)11-10-16(2,3)4/h6-9H,10-12,18H2,1-5H3
InChIKeyATLMVZWQOMLRSG-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.19
Rot. Bonds5

About methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate

methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate (PubChem CID 106509351) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate
PubChem CID106509351
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Namemethyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate
SMILESCOC(=O)C(CN)(CCC(C)(C)C)c1ccc(C)cc1
InChIInChI=1S/C17H27NO2/c1-13-6-8-14(9-7-13)17(12-18,15(19)20-5)11-10-16(2,3)4/h6-9H,10-12,18H2,1-5H3
InChIKeyATLMVZWQOMLRSG-UHFFFAOYSA-N
XLogP3.19
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Tilidine
CID 30131
Ethyl 2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
CID 32329
Ethyl (1R,2S)-2-(dimethylamino)-1-phenyl-3-cyclohexene-1-carboxylate
CID 12546498
(+/-)-threo-4'-Ethylmethylphenidate
CID 52947243
Ethyl (1R,2R)-2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate hydrochloride
CID 216867
3-Cyclohexene-1-carboxylic acid, 2-(methylamino)-1-phenyl-, ethyl ester, trans-(+)-
CID 216866
Nortilidine
CID 162321
(R)-3-Amino-2-phenylpropionic acid
CID 10964866
Ethyl cis-2-(dimethylamino)-1-phenylcyclohex-3-ene-1-carboxylate
CID 44150542
Erythro-4-methylmethylphenidate
CID 44296147
Ethyl 3-amino-3-(4-methylphenyl)propanoate
CID 577817
Ethyl 2-(methylamino)-1-phenylcyclohex-3-ene-1-carboxylate
CID 526668

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate?
The IUPAC name of methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate (CID 106509351) is methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate?
The canonical SMILES for methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate is COC(=O)C(CN)(CCC(C)(C)C)c1ccc(C)cc1.
What is the InChIKey of methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate?
The InChIKey is ATLMVZWQOMLRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-13-6-8-14(9-7-13)17(12-18,15(19)20-5)11-10-16(2,3)4/h6-9H,10-12,18H2,1-5H3.
What are the key properties of methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate?
methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate has a molecular weight of 277.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-5,5-dimethyl-2-(4-methylphenyl)hexanoate is sourced from PubChem (CID 106509351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).