methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate

C15H23NO3 — CID 58622898

IUPACmethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
SMILESCCCCNCc1ccc(OCC(=O)OC)c(C)c1
InChIInChI=1S/C15H23NO3/c1-4-5-8-16-10-13-6-7-14(12(2)9-13)19-11-15(17)18-3/h6-7,9,16H,4-5,8,10-11H2,1-3H3
InChIKeyYCEVCPYPTVJXNE-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.44
Rot. Bonds8

About methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate

methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate (PubChem CID 58622898) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
PubChem CID58622898
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Namemethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
SMILESCCCCNCc1ccc(OCC(=O)OC)c(C)c1
InChIInChI=1S/C15H23NO3/c1-4-5-8-16-10-13-6-7-14(12(2)9-13)19-11-15(17)18-3/h6-7,9,16H,4-5,8,10-11H2,1-3H3
InChIKeyYCEVCPYPTVJXNE-UHFFFAOYSA-N
XLogP2.44
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622846
[4-(butylaminomethyl)-2-methylphenyl] butanoate
CID 90816784
2-[4-(butylaminomethyl)-2-methoxyphenoxy]acetamide;hydrochloride
CID 17289414
2-[4-(butylaminomethyl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 2983903
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
N-[(4-methoxy-3-methylphenyl)methyl]-3-propoxypropan-1-amine
CID 82942119
2-[2-methoxy-4-[(pentylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 17213470
2-[2-[(4-methoxy-3-methylphenyl)methylamino]ethoxy]acetamide
CID 106235776
methyl 5-(butylaminomethyl)-2-phenylmethoxybenzoate
CID 171385082
methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride
CID 11191549
5-[2-methyl-4-[(octylamino)methyl]phenoxy]pyridine-2-carboxamide
CID 142876363
N-butyl-2-(2,4-dimethylphenoxy)acetamide
CID 17142931

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate (CID 58622898) is methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate is CCCCNCc1ccc(OCC(=O)OC)c(C)c1.
What is the InChIKey of methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate?
The InChIKey is YCEVCPYPTVJXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-5-8-16-10-13-6-7-14(12(2)9-13)19-11-15(17)18-3/h6-7,9,16H,4-5,8,10-11H2,1-3H3.
What are the key properties of methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate?
methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate has a molecular weight of 265.35 g/mol, XLogP of 2.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate is sourced from PubChem (CID 58622898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).