ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate

C14H23NO2 — CID 142893315

IUPACethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
SMILESCC.COC(=O)C(C)(C)c1ccc(CN)cc1
InChIInChI=1S/C12H17NO2.C2H6/c1-12(2,11(14)15-3)10-6-4-9(8-13)5-7-10;1-2/h4-7H,8,13H2,1-3H3;1-2H3
InChIKeyVIAKIUBPGUJWIB-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.62
Rot. Bonds3

About ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate

ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate (PubChem CID 142893315) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
PubChem CID142893315
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate
SMILESCC.COC(=O)C(C)(C)c1ccc(CN)cc1
InChIInChI=1S/C12H17NO2.C2H6/c1-12(2,11(14)15-3)10-6-4-9(8-13)5-7-10;1-2/h4-7H,8,13H2,1-3H3;1-2H3
InChIKeyVIAKIUBPGUJWIB-UHFFFAOYSA-N
XLogP2.62
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-2-[4-(methylaminomethyl)phenyl]propanoate
CID 143449159
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
methyl 2-methyl-2-[4-(2-methyl-3-oxoprop-2-enyl)phenyl]propanoate
CID 141326598
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
4-[[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)anilino]methyl]benzoic acid
CID 122032650
(4-tert-butylphenyl)methanamine;oxalic acid
CID 146079454
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
methyl 2-[4-(methoxymethoxy)phenyl]-2-methylpropanoate
CID 172804788
methyl 2-[4-(4-chloro-4-hydroxybutyl)phenyl]-2-methylpropanoate
CID 57073145
methyl 2-methyl-2-pyridin-4-ylpropanoate
CID 57421204

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate?
The IUPAC name of ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate (CID 142893315) is ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate.
What is the SMILES notation for ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate?
The canonical SMILES for ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate is CC.COC(=O)C(C)(C)c1ccc(CN)cc1.
What is the InChIKey of ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate?
The InChIKey is VIAKIUBPGUJWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C2H6/c1-12(2,11(14)15-3)10-6-4-9(8-13)5-7-10;1-2/h4-7H,8,13H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate?
ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate has a molecular weight of 237.34 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-(aminomethyl)phenyl]-2-methylpropanoate is sourced from PubChem (CID 142893315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).