methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate

C14H20BrNO2 — CID 115233497

IUPACmethyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNCCc1cc(Br)ccc1C
InChIInChI=1S/C14H20BrNO2/c1-11-5-6-13(15)10-12(11)7-9-16-8-3-4-14(17)18-2/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyBQRBEEOYKSJFOL-UHFFFAOYSA-N
MW314.22 g/mol
LogP2.84
Rot. Bonds7

About methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate

methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate (PubChem CID 115233497) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate
PubChem CID115233497
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Namemethyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate
SMILESCOC(=O)CCCNCCc1cc(Br)ccc1C
InChIInChI=1S/C14H20BrNO2/c1-11-5-6-13(15)10-12(11)7-9-16-8-3-4-14(17)18-2/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyBQRBEEOYKSJFOL-UHFFFAOYSA-N
XLogP2.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(5-bromo-2-hydroxyphenyl)methylamino]butanoate
CID 107737813
N'-[2-(5-bromo-2-methylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202149
methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
CID 115233542
methyl 4-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butanoate
CID 60782506
3-(5-bromo-2-methylphenyl)-N-methylpropanamide
CID 175640047
5-[2-(5-bromo-2-methylphenyl)ethylamino]-5-oxopentanoic acid
CID 115163884
3-(5-bromo-2-methylphenyl)propanamide
CID 175640046
methyl 3-[4-bromo-2-(bromomethyl)phenyl]propanoate
CID 131473827
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
N-[2-(5-bromo-2-methylphenyl)ethyl]-4-oxopentanamide
CID 115176955
methyl 4-(5-bromo-2-nitrophenyl)butanoate
CID 175900849
methyl 3-(5-bromo-2-methylphenoxy)propanoate
CID 107283195

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate?
The IUPAC name of methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate (CID 115233497) is methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate.
What is the SMILES notation for methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate?
The canonical SMILES for methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate is COC(=O)CCCNCCc1cc(Br)ccc1C.
What is the InChIKey of methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate?
The InChIKey is BQRBEEOYKSJFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-11-5-6-13(15)10-12(11)7-9-16-8-3-4-14(17)18-2/h5-6,10,16H,3-4,7-9H2,1-2H3.
What are the key properties of methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate?
methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate has a molecular weight of 314.22 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(5-bromo-2-methylphenyl)ethylamino]butanoate is sourced from PubChem (CID 115233497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).