4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol

C16H19NO2S — CID 62842347

IUPAC4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol
SMILESCOc1ccc(O)c(CNC2CCCc3sccc32)c1
InChIInChI=1S/C16H19NO2S/c1-19-12-5-6-15(18)11(9-12)10-17-14-3-2-4-16-13(14)7-8-20-16/h5-9,14,17-18H,2-4,10H2,1H3
InChIKeyGRRVKUXIDVRHMM-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.63
Rot. Bonds4

About 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol

4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol (PubChem CID 62842347) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol.

Molecular Properties

Compound Name4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol
PubChem CID62842347
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol
SMILESCOc1ccc(O)c(CNC2CCCc3sccc32)c1
InChIInChI=1S/C16H19NO2S/c1-19-12-5-6-15(18)11(9-12)10-17-14-3-2-4-16-13(14)7-8-20-16/h5-9,14,17-18H,2-4,10H2,1H3
InChIKeyGRRVKUXIDVRHMM-UHFFFAOYSA-N
XLogP3.63
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841961
N-[(5-bromo-2-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840429
4-methoxy-2-[[(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)amino]methyl]phenol
CID 43727317
N-[(2,3,4-trimethoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 119165124
N-[(3-chloro-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 65021531
N-(2,4-dimethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841050
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62841129
2-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]-4-methoxyphenol
CID 43723819
[3-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenyl]methanol
CID 103781819
methyl 2-(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)acetate
CID 62840360
N-[(3,5-dichlorophenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 62840612
3-methyl-4-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]benzamide
CID 114480273

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol?
The IUPAC name of 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol (CID 62842347) is 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol.
What is the SMILES notation for 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol?
The canonical SMILES for 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol is COc1ccc(O)c(CNC2CCCc3sccc32)c1.
What is the InChIKey of 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol?
The InChIKey is GRRVKUXIDVRHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-19-12-5-6-15(18)11(9-12)10-17-14-3-2-4-16-13(14)7-8-20-16/h5-9,14,17-18H,2-4,10H2,1H3.
What are the key properties of 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol?
4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol has a molecular weight of 289.40 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(4,5,6,7-tetrahydro-1-benzothiophen-4-ylamino)methyl]phenol is sourced from PubChem (CID 62842347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).