2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine

C13H12BrCl2NOS — CID 63421158

IUPAC2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine
SMILESNCCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)s1
InChIInChI=1S/C13H12BrCl2NOS/c14-12-2-1-10(19-12)7-18-13-8(3-4-17)5-9(15)6-11(13)16/h1-2,5-6H,3-4,7,17H2
InChIKeyCXQRBEBQEGKQOT-UHFFFAOYSA-N
MW381.12 g/mol
LogP4.90
Rot. Bonds5

About 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine

2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine (PubChem CID 63421158) has the molecular formula C13H12BrCl2NOS and a molecular weight of 381.12 g/mol. Its IUPAC name is 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine.

Molecular Properties

Compound Name2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine
PubChem CID63421158
Molecular FormulaC13H12BrCl2NOS
Molecular Weight381.12 g/mol
Exact Mass378.92
IUPAC Name2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine
SMILESNCCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)s1
InChIInChI=1S/C13H12BrCl2NOS/c14-12-2-1-10(19-12)7-18-13-8(3-4-17)5-9(15)6-11(13)16/h1-2,5-6H,3-4,7,17H2
InChIKeyCXQRBEBQEGKQOT-UHFFFAOYSA-N
XLogP4.90
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.12
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine?
The IUPAC name of 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine (CID 63421158) is 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine.
What is the SMILES notation for 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine?
The canonical SMILES for 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine is NCCc1cc(Cl)cc(Cl)c1OCc1ccc(Br)s1.
What is the InChIKey of 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine?
The InChIKey is CXQRBEBQEGKQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NOS/c14-12-2-1-10(19-12)7-18-13-8(3-4-17)5-9(15)6-11(13)16/h1-2,5-6H,3-4,7,17H2.
What are the key properties of 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine?
2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine has a molecular weight of 381.12 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]ethanamine is sourced from PubChem (CID 63421158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).