methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate

C15H23NO3 — CID 115253119

IUPACmethyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate
SMILESCCC(CNCc1ccc(OC)c(C)c1)C(=O)OC
InChIInChI=1S/C15H23NO3/c1-5-13(15(17)19-4)10-16-9-12-6-7-14(18-3)11(2)8-12/h6-8,13,16H,5,9-10H2,1-4H3
InChIKeyGSDZGQBQQLMSJX-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.29
Rot. Bonds7

About methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate

methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate (PubChem CID 115253119) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate
PubChem CID115253119
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate
SMILESCCC(CNCc1ccc(OC)c(C)c1)C(=O)OC
InChIInChI=1S/C15H23NO3/c1-5-13(15(17)19-4)10-16-9-12-6-7-14(18-3)11(2)8-12/h6-8,13,16H,5,9-10H2,1-4H3
InChIKeyGSDZGQBQQLMSJX-UHFFFAOYSA-N
XLogP2.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anisol_B(2)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoate
CID 115253118
methyl 2-[(4-methoxy-3-methylphenyl)methyl]butanoate
CID 116931262
N-[(4-methoxy-3-methylphenyl)methyl]-2-methylbutan-1-amine
CID 62691785
2-ethyl-N-[(4-methoxy-3-methylphenyl)methyl]butanamide
CID 110779755
4-[(4-methoxy-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 115219897
methyl 2-[[(4-propylphenyl)methylamino]methyl]butanoate
CID 115253125
3-ethyl-1-N-[(4-methoxy-3-methylphenyl)methyl]-2-N,2-N-dimethylpentane-1,2-diamine
CID 43434722
(2S)-N-[(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 59084850
3-[(4-methoxy-3-methylphenyl)methylamino]-2-methylpropanenitrile
CID 62646735
2-[[(4-fluoro-3-methylphenyl)methylamino]methyl]butanoic acid
CID 115249888
2-(hydroxymethyl)-N-[2-(4-methoxy-3-methylphenyl)ethyl]butanamide
CID 115186688
2-[2-[(4-methoxy-3-methylphenyl)methylamino]ethoxy]acetamide
CID 106235776

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate?
The IUPAC name of methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate (CID 115253119) is methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate.
What is the SMILES notation for methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate?
The canonical SMILES for methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate is CCC(CNCc1ccc(OC)c(C)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate?
The InChIKey is GSDZGQBQQLMSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-13(15(17)19-4)10-16-9-12-6-7-14(18-3)11(2)8-12/h6-8,13,16H,5,9-10H2,1-4H3.
What are the key properties of methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate?
methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate has a molecular weight of 265.35 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4-methoxy-3-methylphenyl)methylamino]methyl]butanoate is sourced from PubChem (CID 115253119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).