N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide

C13H12Br2N2OS — CID 103806244

IUPACN-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide
SMILESNCc1ccccc1CNC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H12Br2N2OS/c14-11-5-10(12(15)19-11)13(18)17-7-9-4-2-1-3-8(9)6-16/h1-5H,6-7,16H2,(H,17,18)
InChIKeyZDEDYJIOCWDXSH-UHFFFAOYSA-N
MW404.13 g/mol
LogP3.66
Rot. Bonds4

About N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide

N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide (PubChem CID 103806244) has the molecular formula C13H12Br2N2OS and a molecular weight of 404.13 g/mol. Its IUPAC name is N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide
PubChem CID103806244
Molecular FormulaC13H12Br2N2OS
Molecular Weight404.13 g/mol
Exact Mass401.90
IUPAC NameN-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide
SMILESNCc1ccccc1CNC(=O)c1cc(Br)sc1Br
InChIInChI=1S/C13H12Br2N2OS/c14-11-5-10(12(15)19-11)13(18)17-7-9-4-2-1-3-8(9)6-16/h1-5H,6-7,16H2,(H,17,18)
InChIKeyZDEDYJIOCWDXSH-UHFFFAOYSA-N
XLogP3.66
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.13
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromobenzamide
CID 114374315
N-[[2-(aminomethyl)phenyl]methyl]-3-bromo-2-fluorobenzamide
CID 107956077
N-[[2-(aminomethyl)phenyl]methyl]-2-bromo-5-methoxybenzamide
CID 62951377
N-[(2E)-2-amino-2-hydroxyiminoethyl]-2,5-dibromothiophene-3-carboxamide
CID 107965114
2,5-dibromo-N-[2-(chloromethyl)phenyl]thiophene-3-carboxamide
CID 114021805
N-[[2-(aminomethyl)phenyl]methyl]-2-chloro-3-fluorobenzamide
CID 81461744
N-[[2-(aminomethyl)phenyl]methyl]-5-fluoro-2-hydroxybenzamide
CID 115299371
N-[[2-(aminomethyl)phenyl]methyl]-4-chloro-2,5-difluorobenzamide
CID 82771924
N-[[2-(aminomethyl)phenyl]methyl]-2-chloro-4-methylbenzamide
CID 106862102
2,5-dibromo-N-[[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl]thiophene-3-carboxamide
CID 107965172
2,5-dibromo-N-[(1,3-dimethylpyrazol-4-yl)methyl]thiophene-3-carboxamide
CID 104920731
[2-(aminomethyl)phenyl]methylurea
CID 62949906

Frequently Asked Questions

What is the IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide?
The IUPAC name of N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide (CID 103806244) is N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide.
What is the SMILES notation for N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide?
The canonical SMILES for N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide is NCc1ccccc1CNC(=O)c1cc(Br)sc1Br.
What is the InChIKey of N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide?
The InChIKey is ZDEDYJIOCWDXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2OS/c14-11-5-10(12(15)19-11)13(18)17-7-9-4-2-1-3-8(9)6-16/h1-5H,6-7,16H2,(H,17,18).
What are the key properties of N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide?
N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide has a molecular weight of 404.13 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(aminomethyl)phenyl]methyl]-2,5-dibromothiophene-3-carboxamide is sourced from PubChem (CID 103806244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).