ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate

C14H20BrNO2 — CID 66473246

IUPACethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(Br)c(C)c1
InChIInChI=1S/C14H20BrNO2/c1-3-18-14(17)5-4-8-16-10-12-6-7-13(15)11(2)9-12/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeySTGMMGIHHLOAMW-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.19
Rot. Bonds7

About ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate

ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate (PubChem CID 66473246) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
PubChem CID66473246
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Nameethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(Br)c(C)c1
InChIInChI=1S/C14H20BrNO2/c1-3-18-14(17)5-4-8-16-10-12-6-7-13(15)11(2)9-12/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeySTGMMGIHHLOAMW-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

4-[(4-bromo-3-methylphenyl)methylamino]butanoic acid
CID 66475053
ethyl 2-[(4-bromo-3-methylphenyl)methylamino]acetate
CID 66474260
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(4-bromo-3-methylphenyl)carbamothioylamino]butanoate
CID 3684881
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
ethyl 4-[(3-bromo-5-fluorophenyl)methylamino]butanoate
CID 79710345
2-[(4-bromo-3-methylphenyl)methylamino]ethylurea
CID 83109757
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
ethyl 4-[(3,4,5-trifluorophenyl)methylamino]butanoate
CID 64580460
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate (CID 66473246) is ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate is CCOC(=O)CCCNCc1ccc(Br)c(C)c1.
What is the InChIKey of ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate?
The InChIKey is STGMMGIHHLOAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-3-18-14(17)5-4-8-16-10-12-6-7-13(15)11(2)9-12/h6-7,9,16H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate?
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate has a molecular weight of 314.22 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate is sourced from PubChem (CID 66473246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).