1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine

C13H23BrN2S — CID 79602252

IUPAC1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
SMILESCCN(CC)C(C)(CC)C(N)c1cscc1Br
InChIInChI=1S/C13H23BrN2S/c1-5-13(4,16(6-2)7-3)12(15)10-8-17-9-11(10)14/h8-9,12H,5-7,15H2,1-4H3
InChIKeyHEKGSHRSKRPHCD-UHFFFAOYSA-N
MW319.31 g/mol
LogP4.02
Rot. Bonds6

About 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine

1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine (PubChem CID 79602252) has the molecular formula C13H23BrN2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
PubChem CID79602252
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC Name1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
SMILESCCN(CC)C(C)(CC)C(N)c1cscc1Br
InChIInChI=1S/C13H23BrN2S/c1-5-13(4,16(6-2)7-3)12(15)10-8-17-9-11(10)14/h8-9,12H,5-7,15H2,1-4H3
InChIKeyHEKGSHRSKRPHCD-UHFFFAOYSA-N
XLogP4.02
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-bromothiophen-3-yl)-N,N-diethyl-1-hydrazinyl-2-methylbutan-2-amine
CID 105240804
1-(4-bromothiophen-3-yl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 105010694
1-(4-bromothiophen-3-yl)-1-N,2-N,2-N,2-tetraethylbutane-1,2-diamine
CID 79602458
1-(2,5-dimethylphenyl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 79069136
2-N,2-N-diethyl-1-(2-fluoro-5-methylphenyl)-2-methylbutane-1,2-diamine
CID 79068432
1-(4-bromothiophen-3-yl)-N',N'-diethylpropane-1,3-diamine
CID 79602663
1-[amino-(4-bromothiophen-3-yl)methyl]-N,N-diethylcyclopentan-1-amine
CID 79601627
1-(4-ethoxyphenyl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 79069053
[1-(4-bromothiophen-3-yl)-2-methoxy-2-methylbutyl]hydrazine
CID 105274324
1-(4-bromothiophen-3-yl)pentan-1-amine
CID 79016546
1-(4-bromothiophen-3-yl)-2-ethylbutane-1,2-diol
CID 103449437
2-N,2-N-diethyl-2-methyl-1-[4-(trifluoromethyl)-3-pyridinyl]butane-1,2-diamine
CID 102708310

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine?
The IUPAC name of 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine (CID 79602252) is 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine.
What is the SMILES notation for 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine?
The canonical SMILES for 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine is CCN(CC)C(C)(CC)C(N)c1cscc1Br.
What is the InChIKey of 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine?
The InChIKey is HEKGSHRSKRPHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S/c1-5-13(4,16(6-2)7-3)12(15)10-8-17-9-11(10)14/h8-9,12H,5-7,15H2,1-4H3.
What are the key properties of 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine?
1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine has a molecular weight of 319.31 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-3-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine is sourced from PubChem (CID 79602252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).