N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine

C15H16BrCl2NOS — CID 63499377

IUPACN-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)cc(Cl)c1OCc1cc(Br)cs1
InChIInChI=1S/C15H16BrCl2NOS/c1-9(2)19-6-10-3-12(17)5-14(18)15(10)20-7-13-4-11(16)8-21-13/h3-5,8-9,19H,6-7H2,1-2H3
InChIKeyNYEPHOKPARYIOE-UHFFFAOYSA-N
MW409.18 g/mol
LogP5.89
Rot. Bonds6

About N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine

N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine (PubChem CID 63499377) has the molecular formula C15H16BrCl2NOS and a molecular weight of 409.18 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine
PubChem CID63499377
Molecular FormulaC15H16BrCl2NOS
Molecular Weight409.18 g/mol
Exact Mass406.95
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)cc(Cl)c1OCc1cc(Br)cs1
InChIInChI=1S/C15H16BrCl2NOS/c1-9(2)19-6-10-3-12(17)5-14(18)15(10)20-7-13-4-11(16)8-21-13/h3-5,8-9,19H,6-7H2,1-2H3
InChIKeyNYEPHOKPARYIOE-UHFFFAOYSA-N
XLogP5.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.18
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine
CID 63501318
N-[[3,5-dichloro-2-(1,3-thiazol-5-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115978897
N-[[3,5-dichloro-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 60888100
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156494
1-[2,4-dichloro-6-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 60889829
N-[[3,5-dichloro-2-(cyclopentylmethoxy)phenyl]methyl]propan-2-amine
CID 63499376
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine
CID 63486928
N-[(3,5-dichloro-2-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 43515840
N-[[3,5-dichloro-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 60887324
N-[(2-but-2-ynoxy-3,5-dichlorophenyl)methyl]propan-2-amine
CID 55057886
N-[(3,5-dichloro-2-pentan-2-yloxyphenyl)methyl]propan-2-amine
CID 107890855
N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
CID 115513158

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine (CID 63499377) is N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine is CC(C)NCc1cc(Cl)cc(Cl)c1OCc1cc(Br)cs1.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine?
The InChIKey is NYEPHOKPARYIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrCl2NOS/c1-9(2)19-6-10-3-12(17)5-14(18)15(10)20-7-13-4-11(16)8-21-13/h3-5,8-9,19H,6-7H2,1-2H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine?
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine has a molecular weight of 409.18 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 63499377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).