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

C15H17BrClNS — CID 107982142

IUPACN-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Cl)s1)c1cccc(C)c1Br
InChIInChI=1S/C15H17BrClNS/c1-4-18-14(12-8-10(3)15(17)19-12)11-7-5-6-9(2)13(11)16/h5-8,14,18H,4H2,1-3H3
InChIKeyDNJDRUXDLZSSGX-UHFFFAOYSA-N
MW358.73 g/mol
LogP5.48
Rot. Bonds4

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

N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 107982142) has the molecular formula C15H17BrClNS and a molecular weight of 358.73 g/mol. Its IUPAC name is N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
PubChem CID107982142
Molecular FormulaC15H17BrClNS
Molecular Weight358.73 g/mol
Exact Mass357.00
IUPAC NameN-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
SMILESCCNC(c1cc(C)c(Cl)s1)c1cccc(C)c1Br
InChIInChI=1S/C15H17BrClNS/c1-4-18-14(12-8-10(3)15(17)19-12)11-7-5-6-9(2)13(11)16/h5-8,14,18H,4H2,1-3H3
InChIKeyDNJDRUXDLZSSGX-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.73
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine
CID 107982085
N-[(2-bromophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 102763887
5-[(2-bromo-3-methylphenyl)-chloromethyl]-2-chloro-3-methylthiophene
CID 107983647
N-[(2-bromo-3-methylphenyl)-(3-chlorophenyl)methyl]ethanamine
CID 107984777
N-[(5-chloro-4-methylthiophen-2-yl)-(2,5-dichlorophenyl)methyl]ethanamine
CID 102763885
N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine
CID 107982055
N-[(2-chloro-3-fluorophenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 102764118
N-[(2-bromo-3-methylphenyl)-(5-chloro-2-methoxyphenyl)methyl]ethanamine
CID 107982128
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829
N-[(2-bromo-3-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]ethanamine
CID 107982004
N-[(5-chloro-4-methylthiophen-2-yl)-(3-propoxyphenyl)methyl]ethanamine
CID 102763929
N-[(2-bromo-3-methylphenyl)-(3-ethoxyphenyl)methyl]ethanamine
CID 107985285

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine (CID 107982142) is N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine is CCNC(c1cc(C)c(Cl)s1)c1cccc(C)c1Br.
What is the InChIKey of N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is DNJDRUXDLZSSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNS/c1-4-18-14(12-8-10(3)15(17)19-12)11-7-5-6-9(2)13(11)16/h5-8,14,18H,4H2,1-3H3.
What are the key properties of N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine?
N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 358.73 g/mol, XLogP of 5.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 107982142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).