N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine

C13H13Br2NS — CID 80533895

IUPACN-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
SMILESCCNC(c1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H13Br2NS/c1-2-16-12(9-6-4-3-5-7-9)11-8-10(14)13(15)17-11/h3-8,12,16H,2H2,1H3
InChIKeyRSTZQRPTNJRSIT-UHFFFAOYSA-N
MW375.13 g/mol
LogP4.97
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine

N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine (PubChem CID 80533895) has the molecular formula C13H13Br2NS and a molecular weight of 375.13 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
PubChem CID80533895
Molecular FormulaC13H13Br2NS
Molecular Weight375.13 g/mol
Exact Mass372.91
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
SMILESCCNC(c1ccccc1)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H13Br2NS/c1-2-16-12(9-6-4-3-5-7-9)11-8-10(14)13(15)17-11/h3-8,12,16H,2H2,1H3
InChIKeyRSTZQRPTNJRSIT-UHFFFAOYSA-N
XLogP4.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.13
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 80533737
N-[(4,5-dibromothiophen-2-yl)-(3-ethylphenyl)methyl]ethanamine
CID 105018887
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829
N-[(4,5-dibromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]ethanamine
CID 80533967
N-[(4,5-dibromothiophen-2-yl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 80533941
N-[(3-bromo-4-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536183
N-[(5-bromothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80533919
N-[(4-chloro-3-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105007128
N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 105044180
N-[(3-chlorothiophen-2-yl)-(4,5-dibromothiophen-2-yl)methyl]ethanamine
CID 80536325
N-[(4,5-dibromothiophen-2-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]ethanamine
CID 80534031
N-[(4,5-dibromothiophen-2-yl)-(2-propylpyrazol-3-yl)methyl]ethanamine
CID 115857741

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine (CID 80533895) is N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine is CCNC(c1ccccc1)c1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine?
The InChIKey is RSTZQRPTNJRSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NS/c1-2-16-12(9-6-4-3-5-7-9)11-8-10(14)13(15)17-11/h3-8,12,16H,2H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine?
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine has a molecular weight of 375.13 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine is sourced from PubChem (CID 80533895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).