4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol

C16H17NOS — CID 114331697

IUPAC4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2CSc3ccccc32)cc1
InChIInChI=1S/C16H17NOS/c18-14-7-5-12(6-8-14)9-17-10-13-11-19-16-4-2-1-3-15(13)16/h1-8,13,17-18H,9-11H2
InChIKeyMCQIIDCRKYDNOL-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.37
Rot. Bonds4

About 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol

4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol (PubChem CID 114331697) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol
PubChem CID114331697
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC Name4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCC2CSc3ccccc32)cc1
InChIInChI=1S/C16H17NOS/c18-14-7-5-12(6-8-14)9-17-10-13-11-19-16-4-2-1-3-15(13)16/h1-8,13,17-18H,9-11H2
InChIKeyMCQIIDCRKYDNOL-UHFFFAOYSA-N
XLogP3.37
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol?
The IUPAC name of 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol (CID 114331697) is 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol.
What is the SMILES notation for 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol?
The canonical SMILES for 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol is Oc1ccc(CNCC2CSc3ccccc32)cc1.
What is the InChIKey of 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol?
The InChIKey is MCQIIDCRKYDNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c18-14-7-5-12(6-8-14)9-17-10-13-11-19-16-4-2-1-3-15(13)16/h1-8,13,17-18H,9-11H2.
What are the key properties of 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol?
4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol has a molecular weight of 271.39 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1-benzothiophen-3-ylmethylamino)methyl]phenol is sourced from PubChem (CID 114331697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).