[3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine

C16H13Cl2NOS — CID 63498551

IUPAC[3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2ccccc2c1COc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl2NOS/c17-10-5-6-13(18)14(7-10)20-9-12-11-3-1-2-4-15(11)21-16(12)8-19/h1-7H,8-9,19H2
InChIKeyCHYIRDMQIYRXLQ-UHFFFAOYSA-N
MW338.26 g/mol
LogP5.25
Rot. Bonds4

About [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine

[3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine (PubChem CID 63498551) has the molecular formula C16H13Cl2NOS and a molecular weight of 338.26 g/mol. Its IUPAC name is [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine.

Molecular Properties

Compound Name[3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine
PubChem CID63498551
Molecular FormulaC16H13Cl2NOS
Molecular Weight338.26 g/mol
Exact Mass337.01
IUPAC Name[3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine
SMILESNCc1sc2ccccc2c1COc1cc(Cl)ccc1Cl
InChIInChI=1S/C16H13Cl2NOS/c17-10-5-6-13(18)14(7-10)20-9-12-11-3-1-2-4-15(11)21-16(12)8-19/h1-7H,8-9,19H2
InChIKeyCHYIRDMQIYRXLQ-UHFFFAOYSA-N
XLogP5.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.26
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine?
The IUPAC name of [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine (CID 63498551) is [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine.
What is the SMILES notation for [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine?
The canonical SMILES for [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine is NCc1sc2ccccc2c1COc1cc(Cl)ccc1Cl.
What is the InChIKey of [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine?
The InChIKey is CHYIRDMQIYRXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NOS/c17-10-5-6-13(18)14(7-10)20-9-12-11-3-1-2-4-15(11)21-16(12)8-19/h1-7H,8-9,19H2.
What are the key properties of [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine?
[3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine has a molecular weight of 338.26 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,5-dichlorophenoxy)methyl]-1-benzothiophen-2-yl]methanamine is sourced from PubChem (CID 63498551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).