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

C15H17Br2NS — CID 107982055

IUPACN-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1C)c1cccc(C)c1Br
InChIInChI=1S/C15H17Br2NS/c1-4-18-15(12-8-13(16)19-10(12)3)11-7-5-6-9(2)14(11)17/h5-8,15,18H,4H2,1-3H3
InChIKeyJBDYTPUYEQPCID-UHFFFAOYSA-N
MW403.18 g/mol
LogP5.59
Rot. Bonds4

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

N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine (PubChem CID 107982055) has the molecular formula C15H17Br2NS and a molecular weight of 403.18 g/mol. Its IUPAC name is N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine
PubChem CID107982055
Molecular FormulaC15H17Br2NS
Molecular Weight403.18 g/mol
Exact Mass400.94
IUPAC NameN-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1cc(Br)sc1C)c1cccc(C)c1Br
InChIInChI=1S/C15H17Br2NS/c1-4-18-15(12-8-13(16)19-10(12)3)11-7-5-6-9(2)14(11)17/h5-8,15,18H,4H2,1-3H3
InChIKeyJBDYTPUYEQPCID-UHFFFAOYSA-N
XLogP5.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.18
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-3-methylphenyl)-(5-chloro-4-methylthiophen-2-yl)methyl]ethanamine
CID 107982142
N-[(2-bromo-3-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]ethanamine
CID 107982004
N-[(5-bromo-4-chlorothiophen-2-yl)-(2-bromo-3-methylphenyl)methyl]ethanamine
CID 107982085
N-[(5-bromo-2-methylthiophen-3-yl)-(2,5-dichlorothiophen-3-yl)methyl]ethanamine
CID 107961101
N-[(2-bromo-3-methylphenyl)-(3-chlorophenyl)methyl]ethanamine
CID 107984777
N-[(5-bromo-2-methylthiophen-3-yl)-(4-methylsulfanylphenyl)methyl]ethanamine
CID 79214557
N-[(5-bromo-2-methylthiophen-3-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
CID 107096564
N-[(2-bromo-3-methylphenyl)-(5-chloro-2-methoxyphenyl)methyl]ethanamine
CID 107982128
N-[(2-bromo-3-methylphenyl)-(3-ethoxyphenyl)methyl]ethanamine
CID 107985285
1-(2-bromo-3-methylphenyl)-N-ethyl-2-methylpropan-1-amine
CID 107984697
N-[(2-bromo-3-methylphenyl)-(2-ethylpyrazol-3-yl)methyl]ethanamine
CID 107984980
N-[(2-bromo-3-methylphenyl)-(2,3-dihydro-1-benzofuran-7-yl)methyl]ethanamine
CID 107985492

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine (CID 107982055) is N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine is CCNC(c1cc(Br)sc1C)c1cccc(C)c1Br.
What is the InChIKey of N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine?
The InChIKey is JBDYTPUYEQPCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NS/c1-4-18-15(12-8-13(16)19-10(12)3)11-7-5-6-9(2)14(11)17/h5-8,15,18H,4H2,1-3H3.
What are the key properties of N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine?
N-[(2-bromo-3-methylphenyl)-(5-bromo-2-methylthiophen-3-yl)methyl]ethanamine has a molecular weight of 403.18 g/mol, XLogP of 5.59, 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-bromo-2-methylthiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 107982055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).