N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine

C13H14BrNS — CID 28833347

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
SMILESCc1ccc(CNCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H14BrNS/c1-10-2-4-11(5-3-10)7-15-8-13-6-12(14)9-16-13/h2-6,9,15H,7-8H2,1H3
InChIKeyICHUMUFUVJDMFF-UHFFFAOYSA-N
MW296.23 g/mol
LogP4.11
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine (PubChem CID 28833347) has the molecular formula C13H14BrNS and a molecular weight of 296.23 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
PubChem CID28833347
Molecular FormulaC13H14BrNS
Molecular Weight296.23 g/mol
Exact Mass295.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
SMILESCc1ccc(CNCc2cc(Br)cs2)cc1
InChIInChI=1S/C13H14BrNS/c1-10-2-4-11(5-3-10)7-15-8-13-6-12(14)9-16-13/h2-6,9,15H,7-8H2,1H3
InChIKeyICHUMUFUVJDMFF-UHFFFAOYSA-N
XLogP4.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine (CID 28833347) is N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine is Cc1ccc(CNCc2cc(Br)cs2)cc1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine?
The InChIKey is ICHUMUFUVJDMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNS/c1-10-2-4-11(5-3-10)7-15-8-13-6-12(14)9-16-13/h2-6,9,15H,7-8H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine has a molecular weight of 296.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine is sourced from PubChem (CID 28833347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).