methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate

C17H25NO2 — CID 106489996

IUPACmethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate
SMILESCOC(=O)C(CN)(Cc1ccc(C)c(C)c1)CC1CC1
InChIInChI=1S/C17H25NO2/c1-12-4-5-15(8-13(12)2)10-17(11-18,16(19)20-3)9-14-6-7-14/h4-5,8,14H,6-7,9-11,18H2,1-3H3
InChIKeyXPULWVOYCPMAAH-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.76
Rot. Bonds6

About methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate

methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate (PubChem CID 106489996) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate
PubChem CID106489996
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate
SMILESCOC(=O)C(CN)(Cc1ccc(C)c(C)c1)CC1CC1
InChIInChI=1S/C17H25NO2/c1-12-4-5-15(8-13(12)2)10-17(11-18,16(19)20-3)9-14-6-7-14/h4-5,8,14H,6-7,9-11,18H2,1-3H3
InChIKeyXPULWVOYCPMAAH-UHFFFAOYSA-N
XLogP2.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate (CID 106489996) is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate is COC(=O)C(CN)(Cc1ccc(C)c(C)c1)CC1CC1.
What is the InChIKey of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate?
The InChIKey is XPULWVOYCPMAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-4-5-15(8-13(12)2)10-17(11-18,16(19)20-3)9-14-6-7-14/h4-5,8,14H,6-7,9-11,18H2,1-3H3.
What are the key properties of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate?
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate has a molecular weight of 275.39 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate is sourced from PubChem (CID 106489996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).