1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine

C14H14Br2ClNO2S — CID 79406904

IUPAC1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine
SMILESCOc1cc(Br)c(OC(c2ccc(Cl)s2)C(C)N)cc1Br
InChIInChI=1S/C14H14Br2ClNO2S/c1-7(18)14(12-3-4-13(17)21-12)20-11-6-8(15)10(19-2)5-9(11)16/h3-7,14H,18H2,1-2H3
InChIKeyPRWFJHYSUIWCRD-UHFFFAOYSA-N
MW455.60 g/mol
LogP5.40
Rot. Bonds5

About 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine

1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine (PubChem CID 79406904) has the molecular formula C14H14Br2ClNO2S and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine
PubChem CID79406904
Molecular FormulaC14H14Br2ClNO2S
Molecular Weight455.60 g/mol
Exact Mass452.88
IUPAC Name1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine
SMILESCOc1cc(Br)c(OC(c2ccc(Cl)s2)C(C)N)cc1Br
InChIInChI=1S/C14H14Br2ClNO2S/c1-7(18)14(12-3-4-13(17)21-12)20-11-6-8(15)10(19-2)5-9(11)16/h3-7,14H,18H2,1-2H3
InChIKeyPRWFJHYSUIWCRD-UHFFFAOYSA-N
XLogP5.40
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.60
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dibromo-4-methoxyphenoxy)-1-thiophen-3-ylpropan-2-amine
CID 79415248
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene
CID 63427355
3-bromo-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methoxybenzenesulfonamide
CID 55627830
1-(5-bromothiophen-2-yl)-1-(4-ethyl-2-methoxyphenoxy)propan-2-amine
CID 107663980
1-(3-bromo-4-methoxyphenyl)-1-(5-chlorothiophen-2-yl)-N-methylmethanamine
CID 61034062
(1S,2S)-1-(4-bromo-2,5-dimethoxyphenyl)-1-methoxypropan-2-amine;hydrochloride
CID 10042912
1-[(4-chlorophenyl)methoxy]-1-(5-chlorothiophen-2-yl)propan-2-amine
CID 65125066
(5-chlorothiophen-2-yl)-methoxymethanamine
CID 116947254
2-(2,5-dibromo-4-methoxyphenoxy)propan-1-amine
CID 79415829
1-(5-bromothiophen-2-yl)-1-(3-chloro-4-fluorophenoxy)propan-2-amine
CID 63880196
methyl (2S)-2-amino-2-(5-chlorothiophen-2-yl)acetate
CID 12968026
N-[1-(5-chlorothiophen-2-yl)ethyl]-1-(2-methoxyphenyl)ethanamine
CID 43439053

Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine (CID 79406904) is 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine is COc1cc(Br)c(OC(c2ccc(Cl)s2)C(C)N)cc1Br.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine?
The InChIKey is PRWFJHYSUIWCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br2ClNO2S/c1-7(18)14(12-3-4-13(17)21-12)20-11-6-8(15)10(19-2)5-9(11)16/h3-7,14H,18H2,1-2H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine?
1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine has a molecular weight of 455.60 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-1-(2,5-dibromo-4-methoxyphenoxy)propan-2-amine is sourced from PubChem (CID 79406904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).