2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid

C17H20BrNO2S — CID 120510226

IUPAC2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(-c2ccc(Br)cc2)s1)C(=O)O
InChIInChI=1S/C17H20BrNO2S/c1-2-3-4-15(17(20)21)19-11-14-9-10-16(22-14)12-5-7-13(18)8-6-12/h5-10,15,19H,2-4,11H2,1H3,(H,20,21)
InChIKeyPQROEMMWTOXMLQ-UHFFFAOYSA-N
MW382.32 g/mol
LogP4.91
Rot. Bonds8

About 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid

2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid (PubChem CID 120510226) has the molecular formula C17H20BrNO2S and a molecular weight of 382.32 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
PubChem CID120510226
Molecular FormulaC17H20BrNO2S
Molecular Weight382.32 g/mol
Exact Mass381.04
IUPAC Name2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
SMILESCCCCC(NCc1ccc(-c2ccc(Br)cc2)s1)C(=O)O
InChIInChI=1S/C17H20BrNO2S/c1-2-3-4-15(17(20)21)19-11-14-9-10-16(22-14)12-5-7-13(18)8-6-12/h5-10,15,19H,2-4,11H2,1H3,(H,20,21)
InChIKeyPQROEMMWTOXMLQ-UHFFFAOYSA-N
XLogP4.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510899
2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid
CID 120510284
2-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methylamino]hexanoic acid
CID 120510162
2-[[5-(2-bromophenyl)thiophen-2-yl]methylamino]pentanoic acid
CID 120509573
2-[[5-(3-bromophenyl)thiophen-2-yl]methylamino]-4-methylpentanoic acid
CID 120510018
N-[(5-phenylthiophen-2-yl)methyl]octan-2-amine
CID 43223060
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]hexanoic acid
CID 103243285
(2R)-2-(benzylamino)hexanoic acid
CID 129366307
(2S)-2-[(3,4-dibromophenyl)methylamino]hexanoic acid
CID 120511710
(2S)-2-[[4-(4-chlorophenyl)phenyl]methylamino]hexanoic acid
CID 122044665
2-[[5-(4-tert-butylphenyl)furan-2-yl]methylamino]hexanoic acid
CID 120510242
(2S)-2-[(4-bromophenyl)methylcarbamoylamino]hexanoic acid
CID 107145439

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid?
The IUPAC name of 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid (CID 120510226) is 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid.
What is the SMILES notation for 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid?
The canonical SMILES for 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid is CCCCC(NCc1ccc(-c2ccc(Br)cc2)s1)C(=O)O.
What is the InChIKey of 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid?
The InChIKey is PQROEMMWTOXMLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2S/c1-2-3-4-15(17(20)21)19-11-14-9-10-16(22-14)12-5-7-13(18)8-6-12/h5-10,15,19H,2-4,11H2,1H3,(H,20,21).
What are the key properties of 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid?
2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid has a molecular weight of 382.32 g/mol, XLogP of 4.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)thiophen-2-yl]methylamino]hexanoic acid is sourced from PubChem (CID 120510226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).