2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid

C16H19NO2S — CID 82894991

IUPAC2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCCc2ccccc2)s1
InChIInChI=1S/C16H19NO2S/c18-16(19)11-14-8-9-15(20-14)12-17-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,17H,4,7,10-12H2,(H,18,19)
InChIKeyMFPVDTHHNITUSZ-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.10
Rot. Bonds8

About 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid

2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid (PubChem CID 82894991) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
PubChem CID82894991
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid
SMILESO=C(O)Cc1ccc(CNCCCc2ccccc2)s1
InChIInChI=1S/C16H19NO2S/c18-16(19)11-14-8-9-15(20-14)12-17-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,17H,4,7,10-12H2,(H,18,19)
InChIKeyMFPVDTHHNITUSZ-UHFFFAOYSA-N
XLogP3.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.10
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

2-[5-[[2-(4-hydroxyphenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894428
2-[5-[(6-hydroxyhexylamino)methyl]thiophen-2-yl]acetic acid
CID 114008737
2-[5-[[2-(4-chlorophenyl)ethylamino]methyl]thiophen-2-yl]acetic acid
CID 82894771
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-[(thiophen-2-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82894113
2-[5-[(2-thiomorpholin-4-ylethylamino)methyl]thiophen-2-yl]acetic acid
CID 106324613
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
3-phenyl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 28646753
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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid?
The IUPAC name of 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid (CID 82894991) is 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid?
The canonical SMILES for 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid is O=C(O)Cc1ccc(CNCCCc2ccccc2)s1.
What is the InChIKey of 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid?
The InChIKey is MFPVDTHHNITUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c18-16(19)11-14-8-9-15(20-14)12-17-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,17H,4,7,10-12H2,(H,18,19).
What are the key properties of 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid?
2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid has a molecular weight of 289.40 g/mol, XLogP of 3.10, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(3-phenylpropylamino)methyl]thiophen-2-yl]acetic acid is sourced from PubChem (CID 82894991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).