methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate

C14H20BrNO2S — CID 102766873

IUPACmethyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCCCSC)c(Br)c1
InChIInChI=1S/C14H20BrNO2S/c1-18-14(17)11-5-6-12(13(15)9-11)10-16-7-3-4-8-19-2/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyCEBUJBJHLDFCRY-UHFFFAOYSA-N
MW346.29 g/mol
LogP3.47
Rot. Bonds8

About methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate

methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate (PubChem CID 102766873) has the molecular formula C14H20BrNO2S and a molecular weight of 346.29 g/mol. Its IUPAC name is methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
PubChem CID102766873
Molecular FormulaC14H20BrNO2S
Molecular Weight346.29 g/mol
Exact Mass345.04
IUPAC Namemethyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate
SMILESCOC(=O)c1ccc(CNCCCCSC)c(Br)c1
InChIInChI=1S/C14H20BrNO2S/c1-18-14(17)11-5-6-12(13(15)9-11)10-16-7-3-4-8-19-2/h5-6,9,16H,3-4,7-8,10H2,1-2H3
InChIKeyCEBUJBJHLDFCRY-UHFFFAOYSA-N
XLogP3.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-bromo-4-[(4-hydroxybutylamino)methyl]benzoate
CID 106841871
methyl 3-bromo-4-[(2-ethoxyethylamino)methyl]benzoate
CID 102766529
methyl 3-bromo-4-[[2-(diethylamino)ethylamino]methyl]benzoate
CID 102766429
methyl 3-bromo-4-(methylaminomethyl)benzoate
CID 102766384
methyl 3-bromo-4-[[[3-(ethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 102766837
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487501
methyl 3-bromo-4-[[2-(furan-2-yl)ethylamino]methyl]benzoate
CID 102766549
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219
methyl 3-bromo-4-[(2-hydroxybutylamino)methyl]benzoate
CID 102766879
methyl 3-bromo-4-[[2-(cyclopenten-1-yl)ethylamino]methyl]benzoate
CID 106174082
methyl 3-bromo-4-[(2,2-dimethylbutylamino)methyl]benzoate
CID 103461407
methyl 3-bromo-4-[(pyridin-4-ylmethylamino)methyl]benzoate
CID 102766482

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate?
The IUPAC name of methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate (CID 102766873) is methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate.
What is the SMILES notation for methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate?
The canonical SMILES for methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate is COC(=O)c1ccc(CNCCCCSC)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate?
The InChIKey is CEBUJBJHLDFCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2S/c1-18-14(17)11-5-6-12(13(15)9-11)10-16-7-3-4-8-19-2/h5-6,9,16H,3-4,7-8,10H2,1-2H3.
What are the key properties of methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate?
methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate has a molecular weight of 346.29 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-[(4-methylsulfanylbutylamino)methyl]benzoate is sourced from PubChem (CID 102766873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).