N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline

C13H13Br2NS — CID 102830609

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C13H13Br2NS/c1-2-9-5-3-4-6-12(9)16-8-10-7-11(14)13(15)17-10/h3-7,16H,2,8H2,1H3
InChIKeyCBVVDWGSCGYKAB-UHFFFAOYSA-N
MW375.13 g/mol
LogP5.45
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline

N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline (PubChem CID 102830609) has the molecular formula C13H13Br2NS and a molecular weight of 375.13 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline
PubChem CID102830609
Molecular FormulaC13H13Br2NS
Molecular Weight375.13 g/mol
Exact Mass372.91
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline
SMILESCCc1ccccc1NCc1cc(Br)c(Br)s1
InChIInChI=1S/C13H13Br2NS/c1-2-9-5-3-4-6-12(9)16-8-10-7-11(14)13(15)17-10/h3-7,16H,2,8H2,1H3
InChIKeyCBVVDWGSCGYKAB-UHFFFAOYSA-N
XLogP5.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.13
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)methyl]-2-(2-methoxyethyl)aniline
CID 102903881
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-propylaniline
CID 102832325
N-[(4,5-dibromothiophen-2-yl)methyl]-3-iodo-2-methylaniline
CID 114256939
1-(2-bromophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102834984
2-ethyl-N-[(2-ethylphenyl)methyl]aniline
CID 55197677
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methylquinolin-8-amine
CID 102835610
N-[(2-bromo-4-nitrophenyl)methyl]-2-ethylaniline
CID 60792155
methyl 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-methylbenzoate
CID 102833387
4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
CID 107632436
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-ethylaniline
CID 106263151
3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide
CID 102833850
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethylaniline
CID 43764517

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline (CID 102830609) is N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline is CCc1ccccc1NCc1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline?
The InChIKey is CBVVDWGSCGYKAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NS/c1-2-9-5-3-4-6-12(9)16-8-10-7-11(14)13(15)17-10/h3-7,16H,2,8H2,1H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline?
N-[(4,5-dibromothiophen-2-yl)methyl]-2-ethylaniline has a molecular weight of 375.13 g/mol, XLogP of 5.45, 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)methyl]-2-ethylaniline is sourced from PubChem (CID 102830609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).