methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate

C12H16BrNO3 — CID 107737813

IUPACmethyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cc(Br)ccc1O
InChIInChI=1S/C12H16BrNO3/c1-17-12(16)3-2-6-14-8-9-7-10(13)4-5-11(9)15/h4-5,7,14-15H,2-3,6,8H2,1H3
InChIKeyXQMMOAFMMUFEJW-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.20
Rot. Bonds6

About methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate

methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate (PubChem CID 107737813) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
PubChem CID107737813
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Namemethyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
SMILESCOC(=O)CCCNCc1cc(Br)ccc1O
InChIInChI=1S/C12H16BrNO3/c1-17-12(16)3-2-6-14-8-9-7-10(13)4-5-11(9)15/h4-5,7,14-15H,2-3,6,8H2,1H3
InChIKeyXQMMOAFMMUFEJW-UHFFFAOYSA-N
XLogP2.20
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate
CID 115233497
methyl 3-[(2-hydroxyphenyl)methylamino]propanoate
CID 43139758
4-bromo-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
4-bromo-2-[(3-cyclopropylpropylamino)methyl]phenol
CID 115639531
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
5-[(5-bromo-2-fluorophenyl)methylamino]pentan-2-one
CID 115236526
methyl 3-(4-bromo-2-hydroxyphenyl)propanoate
CID 154733783
methyl 4-[(2-chloro-4-fluorophenyl)methylamino]butanoate
CID 83321645
methyl 4-(naphthalen-1-ylmethylamino)butanoate
CID 60676758
4-bromo-2-[[(2-methoxyphenyl)methylamino]methyl]phenol
CID 45029997
methyl 4-(2,4-dibromophenoxy)butanoate
CID 43378226

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate?
The IUPAC name of methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate (CID 107737813) is methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate.
What is the SMILES notation for methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate?
The canonical SMILES for methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate is COC(=O)CCCNCc1cc(Br)ccc1O.
What is the InChIKey of methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate?
The InChIKey is XQMMOAFMMUFEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-17-12(16)3-2-6-14-8-9-7-10(13)4-5-11(9)15/h4-5,7,14-15H,2-3,6,8H2,1H3.
What are the key properties of methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate?
methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate has a molecular weight of 302.17 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate is sourced from PubChem (CID 107737813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).