N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine

C15H16Br2ClNOS — CID 107960852

IUPACN-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C15H16Br2ClNOS/c1-3-6-19-14(11-8-13(16)21-15(11)17)10-5-4-9(20-2)7-12(10)18/h4-5,7-8,14,19H,3,6H2,1-2H3
InChIKeyNGPSVBDRMGLOAG-UHFFFAOYSA-N
MW453.63 g/mol
LogP6.02
Rot. Bonds6

About N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine

N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine (PubChem CID 107960852) has the molecular formula C15H16Br2ClNOS and a molecular weight of 453.63 g/mol. Its IUPAC name is N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
PubChem CID107960852
Molecular FormulaC15H16Br2ClNOS
Molecular Weight453.63 g/mol
Exact Mass450.90
IUPAC NameN-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)cc1Cl)c1cc(Br)sc1Br
InChIInChI=1S/C15H16Br2ClNOS/c1-3-6-19-14(11-8-13(16)21-15(11)17)10-5-4-9(20-2)7-12(10)18/h4-5,7-8,14,19H,3,6H2,1-2H3
InChIKeyNGPSVBDRMGLOAG-UHFFFAOYSA-N
XLogP6.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43497910
N-[(2-chloro-4-methoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 63503730
N-[(2-chloro-4-methoxyphenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 43562132
N-[(5-bromothiophen-2-yl)-(2-chloro-4-methoxyphenyl)methyl]ethanamine
CID 43562077
N-[(2-chloro-4-methoxyphenyl)-(3-chlorophenyl)methyl]propan-1-amine
CID 43562127
N-[(2-chloro-4-methoxyphenyl)-(3-fluorophenyl)methyl]propan-1-amine
CID 43562123
1-(2-chloro-4-methoxyphenyl)-2-methyl-N-propylpentan-1-amine
CID 43562163
N-[(2,5-dibromothiophen-3-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43497839
N-[(2,5-dibromothiophen-3-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 63504406
N-[(2,5-dibromothiophen-3-yl)-[5-(methoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 107961368
N-[(2,5-dibromothiophen-3-yl)-(furan-2-yl)methyl]propan-1-amine
CID 43497829
N-[(2-bromo-4-fluorophenyl)-(2-chloro-4-methoxyphenyl)methyl]ethanamine
CID 43562063

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine (CID 107960852) is N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(OC)cc1Cl)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is NGPSVBDRMGLOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2ClNOS/c1-3-6-19-14(11-8-13(16)21-15(11)17)10-5-4-9(20-2)7-12(10)18/h4-5,7-8,14,19H,3,6H2,1-2H3.
What are the key properties of N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine?
N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 453.63 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-methoxyphenyl)-(2,5-dibromothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107960852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).