1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine

C13H21Br2N3S — CID 102838105

IUPAC1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
SMILESCN1CCC(N(C)C(CN)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H21Br2N3S/c1-17-5-3-9(4-6-17)18(2)11(8-16)12-7-10(14)13(15)19-12/h7,9,11H,3-6,8,16H2,1-2H3
InChIKeyPHUHGSMPNQMVMV-UHFFFAOYSA-N
MW411.21 g/mol
LogP3.30
Rot. Bonds4

About 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine

1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine (PubChem CID 102838105) has the molecular formula C13H21Br2N3S and a molecular weight of 411.21 g/mol. Its IUPAC name is 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
PubChem CID102838105
Molecular FormulaC13H21Br2N3S
Molecular Weight411.21 g/mol
Exact Mass408.98
IUPAC Name1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
SMILESCN1CCC(N(C)C(CN)c2cc(Br)c(Br)s2)CC1
InChIInChI=1S/C13H21Br2N3S/c1-17-5-3-9(4-6-17)18(2)11(8-16)12-7-10(14)13(15)19-12/h7,9,11H,3-6,8,16H2,1-2H3
InChIKeyPHUHGSMPNQMVMV-UHFFFAOYSA-N
XLogP3.30
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.21
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-N,N-dimethylethane-1,2-diamine
CID 102838170
1-(4,5-dibromofuran-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 62085568
N-methyl-N-(1-methylpiperidin-4-yl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
CID 63050917
1-(5-bromofuran-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 16783175
1-(4-bromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 62545505
4-[2-amino-1-[methyl-(1-methylpiperidin-4-yl)amino]ethyl]benzene-1,2-diol
CID 16789742
1-(4-cyclopropylphenyl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 79968413
1-(2,3-difluorophenyl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 63667565
N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine
CID 102838179
N-methyl-N-(1-methylpiperidin-4-yl)-1-(4-methylsulfanylphenyl)ethane-1,2-diamine
CID 43089504
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-(1,3-dimethylpyrazol-4-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine
CID 83089494

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine?
The IUPAC name of 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine (CID 102838105) is 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine is CN1CCC(N(C)C(CN)c2cc(Br)c(Br)s2)CC1.
What is the InChIKey of 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine?
The InChIKey is PHUHGSMPNQMVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2N3S/c1-17-5-3-9(4-6-17)18(2)11(8-16)12-7-10(14)13(15)19-12/h7,9,11H,3-6,8,16H2,1-2H3.
What are the key properties of 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine?
1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine has a molecular weight of 411.21 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dibromothiophen-2-yl)-N-methyl-N-(1-methylpiperidin-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 102838105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).