2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol

C13H13Cl2NOS — CID 78916524

IUPAC2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol
SMILESCc1ccsc1CNCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H13Cl2NOS/c1-8-2-3-18-12(8)7-16-6-9-4-10(14)5-11(15)13(9)17/h2-5,16-17H,6-7H2,1H3
InChIKeyJGNFRWXBFXSXPT-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.36
Rot. Bonds4

About 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol

2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol (PubChem CID 78916524) has the molecular formula C13H13Cl2NOS and a molecular weight of 302.23 g/mol. Its IUPAC name is 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol
PubChem CID78916524
Molecular FormulaC13H13Cl2NOS
Molecular Weight302.23 g/mol
Exact Mass301.01
IUPAC Name2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol
SMILESCc1ccsc1CNCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H13Cl2NOS/c1-8-2-3-18-12(8)7-16-6-9-4-10(14)5-11(15)13(9)17/h2-5,16-17H,6-7H2,1H3
InChIKeyJGNFRWXBFXSXPT-UHFFFAOYSA-N
XLogP4.36
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.36
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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Related Compounds

1-(3,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 113225343
2,4-dichloro-6-[[(3-methyl-4-pyridinyl)methylamino]methyl]phenol
CID 114698958
2,4-dichloro-6-[[(3-methylphenyl)methylamino]methyl]phenol
CID 28664013
2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62734645
1-(2,5-dimethylfuran-3-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 115627578
acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 70616535
1-(2-chloro-3-pyridinyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine;hydrochloride
CID 115614207
2,4-dichloro-6-[(2,4-dimethylanilino)methyl]phenol
CID 28540840
2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
CID 54953211
2,4-dichloro-6-[[(4-methyloxan-4-yl)methylamino]methyl]phenol
CID 103743527
2,4-dichloro-6-[(2-chloroprop-2-enylamino)methyl]phenol
CID 115702594
1-(5-chloroquinolin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 115697393

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol (CID 78916524) is 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol is Cc1ccsc1CNCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol?
The InChIKey is JGNFRWXBFXSXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NOS/c1-8-2-3-18-12(8)7-16-6-9-4-10(14)5-11(15)13(9)17/h2-5,16-17H,6-7H2,1H3.
What are the key properties of 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol?
2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol has a molecular weight of 302.23 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol is sourced from PubChem (CID 78916524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).