methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate

C22H29NO2 — CID 150702826

IUPACmethyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1cccc(CNCc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H29NO2/c1-16(21(24)25-5)19-8-6-7-18(13-19)15-23-14-17-9-11-20(12-10-17)22(2,3)4/h6-13,16,23H,14-15H2,1-5H3
InChIKeyJMFWHDLIFDBKKU-UHFFFAOYSA-N
MW339.48 g/mol
LogP4.55
Rot. Bonds6

About methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate

methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate (PubChem CID 150702826) has the molecular formula C22H29NO2 and a molecular weight of 339.48 g/mol. Its IUPAC name is methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate
PubChem CID150702826
Molecular FormulaC22H29NO2
Molecular Weight339.48 g/mol
Exact Mass339.22
IUPAC Namemethyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate
SMILESCOC(=O)C(C)c1cccc(CNCc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H29NO2/c1-16(21(24)25-5)19-8-6-7-18(13-19)15-23-14-17-9-11-20(12-10-17)22(2,3)4/h6-13,16,23H,14-15H2,1-5H3
InChIKeyJMFWHDLIFDBKKU-UHFFFAOYSA-N
XLogP4.55
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-[3-(2-methylpropyl)phenyl]propanoate
CID 124604133
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
CID 54144555
methyl 2-[3-[(1-aminocyclopropyl)methyl]phenyl]propanoate
CID 115039579
methyl (2S)-2-[(4-tert-butylphenyl)methylamino]-3-methylbutanoate
CID 43386442
methyl 2-[4-(propylaminomethyl)phenyl]propanoate
CID 143449140
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
CID 54804575
3-[[(3-propan-2-ylphenyl)methylamino]methyl]benzoic acid
CID 122033043
[3-[2-[3-(hydroxymethyl)phenyl]propanoyloxy]-2-[2-[3-(hydroxymethyl)phenyl]propanoyloxymethyl]-2-methylpropyl] 2-[3-(hydroxymethyl)phenyl]propanoate
CID 58152767
methyl 2-[(4-tert-butylphenyl)methylamino]-4-methylpentanoate
CID 43231003
1-(4-tert-butylphenyl)-N-[[3-(2-phenylethoxy)phenyl]methyl]methanamine
CID 54804574
methyl 2-[4-(2-hydroxy-2-methylpropyl)phenyl]propanoate
CID 25020809
4-[[[3-(difluoromethyl)phenyl]methylamino]methyl]phenol
CID 114331434

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate?
The IUPAC name of methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate (CID 150702826) is methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate is COC(=O)C(C)c1cccc(CNCc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate?
The InChIKey is JMFWHDLIFDBKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2/c1-16(21(24)25-5)19-8-6-7-18(13-19)15-23-14-17-9-11-20(12-10-17)22(2,3)4/h6-13,16,23H,14-15H2,1-5H3.
What are the key properties of methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate?
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate has a molecular weight of 339.48 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate is sourced from PubChem (CID 150702826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).