4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid

C18H20BrNO2S — CID 122031573

IUPAC4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCCSc2ccccc2Br)cc1
InChIInChI=1S/C18H20BrNO2S/c19-16-5-1-2-6-17(16)23-12-4-3-11-20-13-14-7-9-15(10-8-14)18(21)22/h1-2,5-10,20H,3-4,11-13H2,(H,21,22)
InChIKeyXMSFHPZOUNXMCK-UHFFFAOYSA-N
MW394.33 g/mol
LogP4.81
Rot. Bonds9

About 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid

4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid (PubChem CID 122031573) has the molecular formula C18H20BrNO2S and a molecular weight of 394.33 g/mol. Its IUPAC name is 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid
PubChem CID122031573
Molecular FormulaC18H20BrNO2S
Molecular Weight394.33 g/mol
Exact Mass393.04
IUPAC Name4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCCCSc2ccccc2Br)cc1
InChIInChI=1S/C18H20BrNO2S/c19-16-5-1-2-6-17(16)23-12-4-3-11-20-13-14-7-9-15(10-8-14)18(21)22/h1-2,5-10,20H,3-4,11-13H2,(H,21,22)
InChIKeyXMSFHPZOUNXMCK-UHFFFAOYSA-N
XLogP4.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 54.81
H-Bond Donors ≤ 52
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-phenylbutylamino)methyl]benzoic acid
CID 90095310
2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid
CID 71156608
4-(2-bromophenyl)sulfanyl-N-methylbutan-1-amine
CID 62577188
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187458
N-[4-(2-bromophenyl)sulfanylbutyl]-2-(methylamino)acetamide;hydrochloride
CID 119781019
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid
CID 71156725
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[[4-(4-bromopyrazol-1-yl)butylamino]methyl]benzoic acid
CID 122033697
4-[[3-(1-methyltetrazol-5-yl)sulfanylpropylamino]methyl]benzoic acid;hydrochloride
CID 17158726
2-(2-bromophenyl)sulfanyl-N-(furan-3-ylmethyl)ethanamine
CID 55091937

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid?
The IUPAC name of 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid (CID 122031573) is 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCCCSc2ccccc2Br)cc1.
What is the InChIKey of 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid?
The InChIKey is XMSFHPZOUNXMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrNO2S/c19-16-5-1-2-6-17(16)23-12-4-3-11-20-13-14-7-9-15(10-8-14)18(21)22/h1-2,5-10,20H,3-4,11-13H2,(H,21,22).
What are the key properties of 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid?
4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid has a molecular weight of 394.33 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-bromophenyl)sulfanylbutylamino]methyl]benzoic acid is sourced from PubChem (CID 122031573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).