ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate

C18H29NO2 — CID 106488625

IUPACethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate
SMILESCCOC(=O)C(CN)(Cc1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C18H29NO2/c1-7-21-17(20)18(11-19,12(2)3)10-16-14(5)8-13(4)9-15(16)6/h8-9,12H,7,10-11,19H2,1-6H3
InChIKeyVUQHBCQCZBUBTI-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.32
Rot. Bonds6

About ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate

ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate (PubChem CID 106488625) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate
PubChem CID106488625
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Nameethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate
SMILESCCOC(=O)C(CN)(Cc1c(C)cc(C)cc1C)C(C)C
InChIInChI=1S/C18H29NO2/c1-7-21-17(20)18(11-19,12(2)3)10-16-14(5)8-13(4)9-15(16)6/h8-9,12H,7,10-11,19H2,1-6H3
InChIKeyVUQHBCQCZBUBTI-UHFFFAOYSA-N
XLogP3.32
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(aminomethyl)-2-[(3,5-dimethylphenyl)methyl]-3-methylbutanoate
CID 106488690
2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
CID 103974375
ethyl 2-(aminomethyl)-2-benzyl-3-methylbutanoate
CID 106488665
ethyl 2-(aminomethyl)-2-[(5-fluoro-2-methylphenyl)methyl]-3-methylbutanoate
CID 106488682
ethyl 2-(aminomethyl)-3-methyl-2-(pyridin-4-ylmethyl)butanoate
CID 106488674
ethyl 2-(aminomethyl)-2-[(3,4-difluorophenyl)methyl]-3-methylbutanoate
CID 106488610
ethyl 2-(aminomethyl)-2-[(2-fluoro-4-methoxyphenyl)methyl]-3-methylbutanoate
CID 106488731
ethyl 2-(aminomethyl)-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3-methylbutanoate
CID 106488707
ethyl 2-(aminomethyl)-3-(3,5-dimethylphenyl)-2-methylpropanoate
CID 106487035
ethyl 2-(propan-2-ylamino)-2-(2,4,6-trimethylphenyl)propanoate
CID 60787163
ethyl 2-(aminomethyl)-3-methyl-2-(oxolan-2-ylmethyl)butanoate
CID 106488607
ethyl 2-(aminomethyl)-2-[2-(3-methoxypropoxy)ethyl]-3-methylbutanoate
CID 106488716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate?
The IUPAC name of ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate (CID 106488625) is ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate.
What is the SMILES notation for ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate?
The canonical SMILES for ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate is CCOC(=O)C(CN)(Cc1c(C)cc(C)cc1C)C(C)C.
What is the InChIKey of ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate?
The InChIKey is VUQHBCQCZBUBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-7-21-17(20)18(11-19,12(2)3)10-16-14(5)8-13(4)9-15(16)6/h8-9,12H,7,10-11,19H2,1-6H3.
What are the key properties of ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate?
ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate has a molecular weight of 291.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-3-methyl-2-[(2,4,6-trimethylphenyl)methyl]butanoate is sourced from PubChem (CID 106488625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).