N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine

C14H16Br2N2S — CID 102838179

IUPACN-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine
SMILESCN(Cc1ccccc1)C(CN)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H16Br2N2S/c1-18(9-10-5-3-2-4-6-10)12(8-17)13-7-11(15)14(16)19-13/h2-7,12H,8-9,17H2,1H3
InChIKeyNLLRYGLTIATOHM-UHFFFAOYSA-N
MW404.17 g/mol
LogP4.40
Rot. Bonds5

About N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine

N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine (PubChem CID 102838179) has the molecular formula C14H16Br2N2S and a molecular weight of 404.17 g/mol. Its IUPAC name is N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine
PubChem CID102838179
Molecular FormulaC14H16Br2N2S
Molecular Weight404.17 g/mol
Exact Mass401.94
IUPAC NameN-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine
SMILESCN(Cc1ccccc1)C(CN)c1cc(Br)c(Br)s1
InChIInChI=1S/C14H16Br2N2S/c1-18(9-10-5-3-2-4-6-10)12(8-17)13-7-11(15)14(16)19-13/h2-7,12H,8-9,17H2,1H3
InChIKeyNLLRYGLTIATOHM-UHFFFAOYSA-N
XLogP4.40
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.17
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-N,N-dimethylethane-1,2-diamine
CID 102838170
1-(4-bromo-5-methylthiophen-2-yl)-N-[(3-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838606
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 102838561
N-benzyl-1-(2-bromophenyl)-N-methylethane-1,2-diamine
CID 24694407
1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838611
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 102838401
1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 102838629
N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 43364608
N-benzyl-1-(3,5-difluorophenyl)-N-methylethane-1,2-diamine
CID 106528482
2-N-[2-amino-1-(4,5-dibromothiophen-2-yl)ethyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103188183
1-(4-bromothiophen-2-yl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413428
1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 102838105

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine?
The IUPAC name of N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine (CID 102838179) is N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine is CN(Cc1ccccc1)C(CN)c1cc(Br)c(Br)s1.
What is the InChIKey of N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine?
The InChIKey is NLLRYGLTIATOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2S/c1-18(9-10-5-3-2-4-6-10)12(8-17)13-7-11(15)14(16)19-13/h2-7,12H,8-9,17H2,1H3.
What are the key properties of N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine?
N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine has a molecular weight of 404.17 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 102838179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).