ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate

C13H19NO3 — CID 114331729

IUPACethyl 3-[(4-hydroxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CC(C)NCc1ccc(O)cc1
InChIInChI=1S/C13H19NO3/c1-3-17-13(16)8-10(2)14-9-11-4-6-12(15)7-5-11/h4-7,10,14-15H,3,8-9H2,1-2H3
InChIKeyCBSNSTHRJTZBSG-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.82
Rot. Bonds6

About ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate

ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate (PubChem CID 114331729) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(4-hydroxyphenyl)methylamino]butanoate
PubChem CID114331729
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl 3-[(4-hydroxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CC(C)NCc1ccc(O)cc1
InChIInChI=1S/C13H19NO3/c1-3-17-13(16)8-10(2)14-9-11-4-6-12(15)7-5-11/h4-7,10,14-15H,3,8-9H2,1-2H3
InChIKeyCBSNSTHRJTZBSG-UHFFFAOYSA-N
XLogP1.82
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[4-(4-hydroxyphenyl)butan-2-ylamino]acetate
CID 60811877
methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
CID 114331709
methyl (3S)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105717
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
ethyl 4-[1-(4-hydroxyphenyl)propan-2-ylamino]butanoate
CID 115494377
4-[(1-hydroxypropan-2-ylamino)methyl]phenol
CID 43499774
methyl 3-(benzylamino)butanoate
CID 13416927
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
4-[2-[(4-methylphenyl)methylamino]propyl]phenol
CID 78943624
ethyl 4,4-bis(4-hydroxyphenyl)-3-methylbutanoate
CID 70442287
methyl (3R)-3-(pyridin-4-ylmethylamino)butanoate
CID 93105938
octyl 3-(benzylamino)butanoate
CID 69218907

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate?
The IUPAC name of ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate (CID 114331729) is ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate?
The canonical SMILES for ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate is CCOC(=O)CC(C)NCc1ccc(O)cc1.
What is the InChIKey of ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate?
The InChIKey is CBSNSTHRJTZBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-3-17-13(16)8-10(2)14-9-11-4-6-12(15)7-5-11/h4-7,10,14-15H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate?
ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate has a molecular weight of 237.30 g/mol, XLogP of 1.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-hydroxyphenyl)methylamino]butanoate is sourced from PubChem (CID 114331729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).