methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate

C12H16BrNO3 — CID 114283726

IUPACmethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate
SMILESCCC(NCc1ccc(O)c(Br)c1)C(=O)OC
InChIInChI=1S/C12H16BrNO3/c1-3-10(12(16)17-2)14-7-8-4-5-11(15)9(13)6-8/h4-6,10,14-15H,3,7H2,1-2H3
InChIKeyOPXINRGZULBNNP-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.20
Rot. Bonds5

About methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate

methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate (PubChem CID 114283726) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate
PubChem CID114283726
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate
SMILESCCC(NCc1ccc(O)c(Br)c1)C(=O)OC
InChIInChI=1S/C12H16BrNO3/c1-3-10(12(16)17-2)14-7-8-4-5-11(15)9(13)6-8/h4-6,10,14-15H,3,7H2,1-2H3
InChIKeyOPXINRGZULBNNP-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[(3-bromo-4-hydroxyphenyl)methylamino]-3-methylbutanoate
CID 55145808
2-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]phenol
CID 60657425
methyl 2-amino-3-(3-bromo-4-hydroxyphenyl)propanoate
CID 86137905
2-[(4-hydroxy-3-methoxyphenyl)methylamino]butanoic acid
CID 82364241
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]acetate
CID 63045145
methyl 2-[(6-methyl-3-pyridinyl)methylamino]butanoate
CID 115353361
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
2-bromo-4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenol
CID 114985567
methyl 2-[(6-methoxy-3-pyridinyl)methylamino]butanoate
CID 113292334
ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533
2-bromo-4-[[1-(4-methylphenyl)propylamino]methyl]phenol
CID 60657857
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate?
The IUPAC name of methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate (CID 114283726) is methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate?
The canonical SMILES for methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate is CCC(NCc1ccc(O)c(Br)c1)C(=O)OC.
What is the InChIKey of methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate?
The InChIKey is OPXINRGZULBNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-3-10(12(16)17-2)14-7-8-4-5-11(15)9(13)6-8/h4-6,10,14-15H,3,7H2,1-2H3.
What are the key properties of methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate?
methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate has a molecular weight of 302.17 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromo-4-hydroxyphenyl)methylamino]butanoate is sourced from PubChem (CID 114283726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).