1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine

C17H31BrN2S — CID 107869560

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
SMILESCc1sc(C(CN)N(CCC(C)C)CCC(C)C)cc1Br
InChIInChI=1S/C17H31BrN2S/c1-12(2)6-8-20(9-7-13(3)4)16(11-19)17-10-15(18)14(5)21-17/h10,12-13,16H,6-9,11,19H2,1-5H3
InChIKeyJMBLZMAUOHAGIH-UHFFFAOYSA-N
MW375.42 g/mol
LogP5.21
Rot. Bonds9

About 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine

1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine (PubChem CID 107869560) has the molecular formula C17H31BrN2S and a molecular weight of 375.42 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
PubChem CID107869560
Molecular FormulaC17H31BrN2S
Molecular Weight375.42 g/mol
Exact Mass374.14
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
SMILESCc1sc(C(CN)N(CCC(C)C)CCC(C)C)cc1Br
InChIInChI=1S/C17H31BrN2S/c1-12(2)6-8-20(9-7-13(3)4)16(11-19)17-10-15(18)14(5)21-17/h10,12-13,16H,6-9,11,19H2,1-5H3
InChIKeyJMBLZMAUOHAGIH-UHFFFAOYSA-N
XLogP5.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.42
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-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-bromo-5-methylthiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 102839682
1-(4-bromo-5-methylthiophen-2-yl)-N-[2-(dimethylamino)ethyl]-N-propylethane-1,2-diamine
CID 102838940
1-(4-bromo-5-methylthiophen-2-yl)-N-cyclopentyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 102839739
1-(2,5-dimethylthiophen-3-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
CID 107869479
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-(4-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 102839988
1-(5-ethylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine
CID 107869418
1-(4,5-dibromothiophen-2-yl)-N-ethyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 102839680
1-(4-bromo-5-chlorothiophen-2-yl)-N-(2-methoxyethyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 102838794
1-(4-bromo-5-methylthiophen-2-yl)-N-(2-methoxyethyl)-N-pentan-3-ylethane-1,2-diamine
CID 102838866
1-(4-bromo-5-methylthiophen-2-yl)-N-butyl-N-cyclopropylethane-1,2-diamine
CID 102838731
1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 102839141
1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838611

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine (CID 107869560) is 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine is Cc1sc(C(CN)N(CCC(C)C)CCC(C)C)cc1Br.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is JMBLZMAUOHAGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrN2S/c1-12(2)6-8-20(9-7-13(3)4)16(11-19)17-10-15(18)14(5)21-17/h10,12-13,16H,6-9,11,19H2,1-5H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine?
1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 375.42 g/mol, XLogP of 5.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-N,N-bis(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 107869560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).