4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol

C14H17NO2S — CID 55029885

IUPAC4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol
SMILESCc1ccc(CNC(C)c2ccc(O)cc2O)s1
InChIInChI=1S/C14H17NO2S/c1-9-3-5-12(18-9)8-15-10(2)13-6-4-11(16)7-14(13)17/h3-7,10,15-17H,8H2,1-2H3
InChIKeyOPBHECBGKSOZFY-UHFFFAOYSA-N
MW263.36 g/mol
LogP3.32
Rot. Bonds4

About 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol

4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol (PubChem CID 55029885) has the molecular formula C14H17NO2S and a molecular weight of 263.36 g/mol. Its IUPAC name is 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol
PubChem CID55029885
Molecular FormulaC14H17NO2S
Molecular Weight263.36 g/mol
Exact Mass263.10
IUPAC Name4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol
SMILESCc1ccc(CNC(C)c2ccc(O)cc2O)s1
InChIInChI=1S/C14H17NO2S/c1-9-3-5-12(18-9)8-15-10(2)13-6-4-11(16)7-14(13)17/h3-7,10,15-17H,8H2,1-2H3
InChIKeyOPBHECBGKSOZFY-UHFFFAOYSA-N
XLogP3.32
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(5-ethylthiophen-2-yl)methylamino]ethyl]-5-methylphenol
CID 104581798
4-[1-[(2-hydroxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 114331579
1-(2,5-dichlorothiophen-3-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 103777773
4-[1-(ethylamino)ethyl]benzene-1,3-diol
CID 24698646
1-(2,4-dichlorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43080367
4-[1-[(4-bromophenyl)methylamino]ethyl]benzene-1,3-diol
CID 60735142
4-[1-(2-hydroxyethylamino)ethyl]benzene-1,3-diol
CID 43151178
2-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-5-methoxyphenol
CID 65246248
4-[1-[(4,5-dimethylthiophen-2-yl)methylamino]ethyl]-3-fluorophenol
CID 107715200
1-(2-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43180928
1-(3,4-difluorophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 43223863
N-[(5-methylthiophen-2-yl)methyl]-1-phenylethanamine
CID 4715520

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol (CID 55029885) is 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol is Cc1ccc(CNC(C)c2ccc(O)cc2O)s1.
What is the InChIKey of 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol?
The InChIKey is OPBHECBGKSOZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2S/c1-9-3-5-12(18-9)8-15-10(2)13-6-4-11(16)7-14(13)17/h3-7,10,15-17H,8H2,1-2H3.
What are the key properties of 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol?
4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol has a molecular weight of 263.36 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5-methylthiophen-2-yl)methylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 55029885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).