4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol

C13H14ClNOS — CID 25163888

IUPAC4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol
SMILESCc1ccsc1CNCc1cc(Cl)ccc1O
InChIInChI=1S/C13H14ClNOS/c1-9-4-5-17-13(9)8-15-7-10-6-11(14)2-3-12(10)16/h2-6,15-16H,7-8H2,1H3
InChIKeyBIQKRFFICZMSSF-UHFFFAOYSA-N
MW267.78 g/mol
LogP3.71
Rot. Bonds4

About 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol

4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol (PubChem CID 25163888) has the molecular formula C13H14ClNOS and a molecular weight of 267.78 g/mol. Its IUPAC name is 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol
PubChem CID25163888
Molecular FormulaC13H14ClNOS
Molecular Weight267.78 g/mol
Exact Mass267.05
IUPAC Name4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol
SMILESCc1ccsc1CNCc1cc(Cl)ccc1O
InChIInChI=1S/C13H14ClNOS/c1-9-4-5-17-13(9)8-15-7-10-6-11(14)2-3-12(10)16/h2-6,15-16H,7-8H2,1H3
InChIKeyBIQKRFFICZMSSF-UHFFFAOYSA-N
XLogP3.71
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.78
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol (CID 25163888) is 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol is Cc1ccsc1CNCc1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol?
The InChIKey is BIQKRFFICZMSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNOS/c1-9-4-5-17-13(9)8-15-7-10-6-11(14)2-3-12(10)16/h2-6,15-16H,7-8H2,1H3.
What are the key properties of 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol?
4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol has a molecular weight of 267.78 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol is sourced from PubChem (CID 25163888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).