methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate

C18H21NO2 — CID 67272041

IUPACmethyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate
SMILESCNc1cccc(-c2ccc(CCC(=O)OC)cc2C)c1
InChIInChI=1S/C18H21NO2/c1-13-11-14(8-10-18(20)21-3)7-9-17(13)15-5-4-6-16(12-15)19-2/h4-7,9,11-12,19H,8,10H2,1-3H3
InChIKeyCAPIWQMINRXBEB-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.81
Rot. Bonds5

About methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate

methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate (PubChem CID 67272041) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate
PubChem CID67272041
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namemethyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate
SMILESCNc1cccc(-c2ccc(CCC(=O)OC)cc2C)c1
InChIInChI=1S/C18H21NO2/c1-13-11-14(8-10-18(20)21-3)7-9-17(13)15-5-4-6-16(12-15)19-2/h4-7,9,11-12,19H,8,10H2,1-3H3
InChIKeyCAPIWQMINRXBEB-UHFFFAOYSA-N
XLogP3.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate?
The IUPAC name of methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate (CID 67272041) is methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate?
The canonical SMILES for methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate is CNc1cccc(-c2ccc(CCC(=O)OC)cc2C)c1.
What is the InChIKey of methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate?
The InChIKey is CAPIWQMINRXBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-13-11-14(8-10-18(20)21-3)7-9-17(13)15-5-4-6-16(12-15)19-2/h4-7,9,11-12,19H,8,10H2,1-3H3.
What are the key properties of methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate?
methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate has a molecular weight of 283.37 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-methyl-4-[3-(methylamino)phenyl]phenyl]propanoate is sourced from PubChem (CID 67272041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).