2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol

C13H13Cl2NOS — CID 54953211

IUPAC2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNCCc1ccsc1
InChIInChI=1S/C13H13Cl2NOS/c14-11-5-10(13(17)12(15)6-11)7-16-3-1-9-2-4-18-8-9/h2,4-6,8,16-17H,1,3,7H2
InChIKeyOTJJDFFDDULMSK-UHFFFAOYSA-N
MW302.23 g/mol
LogP4.09
Rot. Bonds5

About 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol

2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol (PubChem CID 54953211) has the molecular formula C13H13Cl2NOS and a molecular weight of 302.23 g/mol. Its IUPAC name is 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol.

Molecular Properties

Compound Name2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
PubChem CID54953211
Molecular FormulaC13H13Cl2NOS
Molecular Weight302.23 g/mol
Exact Mass301.01
IUPAC Name2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
SMILESOc1c(Cl)cc(Cl)cc1CNCCc1ccsc1
InChIInChI=1S/C13H13Cl2NOS/c14-11-5-10(13(17)12(15)6-11)7-16-3-1-9-2-4-18-8-9/h2,4-6,8,16-17H,1,3,7H2
InChIKeyOTJJDFFDDULMSK-UHFFFAOYSA-N
XLogP4.09
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]-2-thiophen-3-ylethanamine
CID 66159781
2,4-dichloro-6-[(3-phenylpropylamino)methyl]phenol
CID 29286269
2-fluoro-6-[(2-thiophen-3-ylethylamino)methyl]phenol
CID 112606678
2,4-dichloro-6-[[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]methyl]phenol
CID 62734645
acetic acid;2,4-dichloro-6-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 70616535
2,5-dichloro-3-[[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethylamino]methyl]phenol
CID 134097048
4-[2-[(2,4-dichlorophenyl)methylamino]ethyl]phenol
CID 61237272
2,4-dichloro-6-[[2-(2-methylpyrazol-3-yl)ethylamino]methyl]phenol
CID 104694501
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]propanamide
CID 43553259
2,4-dichloro-6-[[2-(1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenol
CID 113253279
N-[2-[(3,5-dichloro-2-hydroxyphenyl)methylamino]ethyl]acetamide
CID 28684903
2,4-dichloro-6-[[(3-methylthiophen-2-yl)methylamino]methyl]phenol
CID 78916524

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol?
The IUPAC name of 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol (CID 54953211) is 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol.
What is the SMILES notation for 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol?
The canonical SMILES for 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol is Oc1c(Cl)cc(Cl)cc1CNCCc1ccsc1.
What is the InChIKey of 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol?
The InChIKey is OTJJDFFDDULMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NOS/c14-11-5-10(13(17)12(15)6-11)7-16-3-1-9-2-4-18-8-9/h2,4-6,8,16-17H,1,3,7H2.
What are the key properties of 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol?
2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol has a molecular weight of 302.23 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-[(2-thiophen-3-ylethylamino)methyl]phenol is sourced from PubChem (CID 54953211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).