N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine

C14H14Br3NS — CID 43629866

IUPACN-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1C)c1cc(Br)sc1Br
InChIInChI=1S/C14H14Br3NS/c1-3-18-13(11-7-12(16)19-14(11)17)10-5-4-9(15)6-8(10)2/h4-7,13,18H,3H2,1-2H3
InChIKeyKZFWMHOMNSRJTA-UHFFFAOYSA-N
MW468.05 g/mol
LogP6.04
Rot. Bonds4

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

N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (PubChem CID 43629866) has the molecular formula C14H14Br3NS and a molecular weight of 468.05 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
PubChem CID43629866
Molecular FormulaC14H14Br3NS
Molecular Weight468.05 g/mol
Exact Mass464.84
IUPAC NameN-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Br)cc1C)c1cc(Br)sc1Br
InChIInChI=1S/C14H14Br3NS/c1-3-18-13(11-7-12(16)19-14(11)17)10-5-4-9(15)6-8(10)2/h4-7,13,18H,3H2,1-2H3
InChIKeyKZFWMHOMNSRJTA-UHFFFAOYSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.05
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2,5-dibromothiophen-3-yl)-(2,5-dimethylphenyl)methyl]ethanamine
CID 43493204
N-[(4-bromo-2-methylphenyl)-(2,3-dimethylphenyl)methyl]ethanamine
CID 115850255
N-[(4-bromo-2-methylphenyl)-(3-bromothiophen-2-yl)methyl]ethanamine
CID 80535141
N-[(2,5-dibromophenyl)-(2,4-dimethylphenyl)methyl]ethanamine
CID 43489703
N-[(4-bromo-2-methylphenyl)-(2,6-difluorophenyl)methyl]ethanamine
CID 115859674
N-[(5-bromo-2-methylphenyl)-(4-fluoro-2-methylphenyl)methyl]ethanamine
CID 115852352
N-[(4-bromo-2-chlorophenyl)-(2,4-dimethylphenyl)methyl]ethanamine
CID 43805274
N-[(4-tert-butylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 43493260
N-[(2,5-dibromothiophen-3-yl)-(3,4-difluorophenyl)methyl]ethanamine
CID 43493210
N-[(2-chloro-4,5-difluorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 107961474
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(4-bromo-5-chloro-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]ethanamine
CID 105399047

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The IUPAC name of N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine (CID 43629866) is N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is CCNC(c1ccc(Br)cc1C)c1cc(Br)sc1Br.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
The InChIKey is KZFWMHOMNSRJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Br3NS/c1-3-18-13(11-7-12(16)19-14(11)17)10-5-4-9(15)6-8(10)2/h4-7,13,18H,3H2,1-2H3.
What are the key properties of N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine?
N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine has a molecular weight of 468.05 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine is sourced from PubChem (CID 43629866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).