2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid

C13H21NO3S — CID 114008737

IUPAC2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCCCCCO)s1
InChIInChI=1S/C13H21NO3S/c15-8-4-2-1-3-7-14-10-12-6-5-11(18-12)9-13(16)17/h5-6,14-15H,1-4,7-10H2,(H,16,17)
InChIKeyIUVVAHUIBSMIAG-UHFFFAOYSA-N
MW271.38 g/mol
LogP2.02
Rot. Bonds10

About 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid

2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 114008737) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID114008737
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCCCCCO)s1
InChIInChI=1S/C13H21NO3S/c15-8-4-2-1-3-7-14-10-12-6-5-11(18-12)9-13(16)17/h5-6,14-15H,1-4,7-10H2,(H,16,17)
InChIKeyIUVVAHUIBSMIAG-UHFFFAOYSA-N
XLogP2.02
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894991
2-[5-[(3,3,3-trifluoropropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894882
2-[5-[(3-ethenoxypropylamino)methyl]thiophen-2-yl]acetic acid
CID 82894996
2-[5-(6-hydroxyhexylsulfamoyl)thiophen-2-yl]acetic acid
CID 107847683
2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
2-[5-[[(2-amino-2-oxoethyl)amino]methyl]thiophen-2-yl]acetic acid
CID 82894390
2-[5-[[(5-chlorothiophen-2-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894964
2-[5-[(5-hydroxypentan-2-ylamino)methyl]thiophen-2-yl]acetic acid
CID 82888365
2-[5-[(2-cyclobutylethylamino)methyl]thiophen-2-yl]acetic acid
CID 113478646
2-[5-[[2-[di(propan-2-yl)amino]ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894031
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
2-[5-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid (CID 114008737) is 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCCCCCCO)s1.
What is the InChIKey of 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is IUVVAHUIBSMIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c15-8-4-2-1-3-7-14-10-12-6-5-11(18-12)9-13(16)17/h5-6,14-15H,1-4,7-10H2,(H,16,17).
What are the key properties of 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 271.38 g/mol, XLogP of 2.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 114008737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).