N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine

C14H14BrCl2NS — CID 102828588

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Cl)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C14H14BrCl2NS/c1-3-18-13(12-7-10(15)14(17)19-12)9-5-4-8(2)11(16)6-9/h4-7,13,18H,3H2,1-2H3
InChIKeyPUZRVHRAOUJJKA-UHFFFAOYSA-N
MW379.15 g/mol
LogP5.82
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine

N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine (PubChem CID 102828588) has the molecular formula C14H14BrCl2NS and a molecular weight of 379.15 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine
PubChem CID102828588
Molecular FormulaC14H14BrCl2NS
Molecular Weight379.15 g/mol
Exact Mass376.94
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(C)c(Cl)c1)c1cc(Br)c(Cl)s1
InChIInChI=1S/C14H14BrCl2NS/c1-3-18-13(12-7-10(15)14(17)19-12)9-5-4-8(2)11(16)6-9/h4-7,13,18H,3H2,1-2H3
InChIKeyPUZRVHRAOUJJKA-UHFFFAOYSA-N
XLogP5.82
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.15
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 102828671
N-[(4-bromo-3-chlorophenyl)-(5-bromo-4-methylthiophen-2-yl)methyl]ethanamine
CID 81291295
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 102828442
N-[(4-bromo-5-chlorothiophen-2-yl)-(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 107998958
N-[(3-chloro-4-methylphenyl)-(4-chloro-3-methylphenyl)methyl]ethanamine
CID 107562052
1-(4-bromo-5-methylthiophen-2-yl)-1-(3-chloro-4-methylphenyl)-N-methylmethanamine
CID 102827397
N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(3-bromo-4-chlorophenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 115567471
[(3-chloro-4-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]hydrazine
CID 107562588
N-[(2-bromo-5-fluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107562122
N-[(2-bromo-4-fluorophenyl)-(3-chloro-4-methylphenyl)methyl]ethanamine
CID 107560861
N-[(4-bromo-5-chlorothiophen-2-yl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 114021205

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine (CID 102828588) is N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine is CCNC(c1ccc(C)c(Cl)c1)c1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine?
The InChIKey is PUZRVHRAOUJJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrCl2NS/c1-3-18-13(12-7-10(15)14(17)19-12)9-5-4-8(2)11(16)6-9/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine has a molecular weight of 379.15 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)-(3-chloro-4-methylphenyl)methyl]ethanamine is sourced from PubChem (CID 102828588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).