methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate

C15H23NO2 — CID 43148220

IUPACmethyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-15(2,3)13-7-5-11(6-8-13)9-12(10-16)14(17)18-4/h5-8,12H,9-10,16H2,1-4H3
InChIKeyISYZKUBNBSNEKY-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.27
Rot. Bonds4

About methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate

methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate (PubChem CID 43148220) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
PubChem CID43148220
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Namemethyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate
SMILESCOC(=O)C(CN)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C15H23NO2/c1-15(2,3)13-7-5-11(6-8-13)9-12(10-16)14(17)18-4/h5-8,12H,9-10,16H2,1-4H3
InChIKeyISYZKUBNBSNEKY-UHFFFAOYSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-3-(4-tert-butylphenyl)-N-methylpropanamide
CID 62095937
methyl 2-(aminomethyl)-3-(4-methylphenyl)propanoate
CID 43148192
2-(aminomethyl)-3-(4-tert-butylphenyl)-N,N-dimethylpropanamide
CID 55034895
methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
CID 156849990
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
methyl 2-(aminomethyl)-3-(6-methyl-3-pyridinyl)propanoate
CID 104822729
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
[2-(aminomethyl)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl] 2-(aminomethyl)-3-(4-methoxyphenyl)propanoate
CID 87701527
methyl 2-(aminomethyl)-3-(3-methylphenyl)propanoate;hydrochloride
CID 50988546
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
diethyl 2-[(4-tert-butylphenyl)methyl]propanedioate
CID 15767037
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate (CID 43148220) is methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate is COC(=O)C(CN)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate?
The InChIKey is ISYZKUBNBSNEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-15(2,3)13-7-5-11(6-8-13)9-12(10-16)14(17)18-4/h5-8,12H,9-10,16H2,1-4H3.
What are the key properties of methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate?
methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate has a molecular weight of 249.35 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-3-(4-tert-butylphenyl)propanoate is sourced from PubChem (CID 43148220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).