1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine

C17H21Br2NS — CID 107961111

IUPAC1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine
SMILESCCC(C)(C)c1ccc(C(NC)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C17H21Br2NS/c1-5-17(2,3)12-8-6-11(7-9-12)15(20-4)13-10-14(18)21-16(13)19/h6-10,15,20H,5H2,1-4H3
InChIKeyAAFVUNSIONGXQF-UHFFFAOYSA-N
MW431.24 g/mol
LogP6.27
Rot. Bonds5

About 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine

1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine (PubChem CID 107961111) has the molecular formula C17H21Br2NS and a molecular weight of 431.24 g/mol. Its IUPAC name is 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine.

Molecular Properties

Compound Name1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine
PubChem CID107961111
Molecular FormulaC17H21Br2NS
Molecular Weight431.24 g/mol
Exact Mass428.98
IUPAC Name1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine
SMILESCCC(C)(C)c1ccc(C(NC)c2cc(Br)sc2Br)cc1
InChIInChI=1S/C17H21Br2NS/c1-5-17(2,3)12-8-6-11(7-9-12)15(20-4)13-10-14(18)21-16(13)19/h6-10,15,20H,5H2,1-4H3
InChIKeyAAFVUNSIONGXQF-UHFFFAOYSA-N
XLogP6.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.24
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(6-methyl-3-pyridinyl)methanamine
CID 107968253
1-(4-cyclopropyloxyphenyl)-1-(2,5-dibromothiophen-3-yl)-N-methylmethanamine
CID 107969275
N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]-1-(3-methylphenyl)methanamine
CID 66259750
1-(2,5-dibromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 43486904
1-(2,5-dibromothiophen-3-yl)-1-(4-fluoro-3-methoxyphenyl)-N-methylmethanamine
CID 81283093
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(2-methylfuran-3-yl)methanamine
CID 43486875
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-(5-methyl-3-pyridinyl)methanamine
CID 107968856
N-[(2,5-dibromothiophen-3-yl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43497910
1-(2,5-dibromothiophen-3-yl)-N,3,3-trimethylbutan-1-amine
CID 43486942
1-(4-tert-butylphenyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80534082

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine?
The IUPAC name of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine (CID 107961111) is 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine.
What is the SMILES notation for 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine?
The canonical SMILES for 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine is CCC(C)(C)c1ccc(C(NC)c2cc(Br)sc2Br)cc1.
What is the InChIKey of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine?
The InChIKey is AAFVUNSIONGXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Br2NS/c1-5-17(2,3)12-8-6-11(7-9-12)15(20-4)13-10-14(18)21-16(13)19/h6-10,15,20H,5H2,1-4H3.
What are the key properties of 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine?
1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine has a molecular weight of 431.24 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromothiophen-3-yl)-N-methyl-1-[4-(2-methylbutan-2-yl)phenyl]methanamine is sourced from PubChem (CID 107961111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).