2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine

C11H19BrN2S — CID 102837149

IUPAC2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCc1sc(CNC(C)CN(C)C)cc1Br
InChIInChI=1S/C11H19BrN2S/c1-8(7-14(3)4)13-6-10-5-11(12)9(2)15-10/h5,8,13H,6-7H2,1-4H3
InChIKeyWZYTWDMQWCTFFY-UHFFFAOYSA-N
MW291.26 g/mol
LogP2.86
Rot. Bonds5

About 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine

2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine (PubChem CID 102837149) has the molecular formula C11H19BrN2S and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
PubChem CID102837149
Molecular FormulaC11H19BrN2S
Molecular Weight291.26 g/mol
Exact Mass290.05
IUPAC Name2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
SMILESCc1sc(CNC(C)CN(C)C)cc1Br
InChIInChI=1S/C11H19BrN2S/c1-8(7-14(3)4)13-6-10-5-11(12)9(2)15-10/h5,8,13H,6-7H2,1-4H3
InChIKeyWZYTWDMQWCTFFY-UHFFFAOYSA-N
XLogP2.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-bromo-5-methylthiophen-2-yl)methylamino]propan-1-ol
CID 102831611
N-[(4-bromo-5-methylthiophen-2-yl)methyl]pentan-2-amine
CID 102830099
4-[(4-bromo-5-methylthiophen-2-yl)methylamino]pentan-1-ol
CID 102836538
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1,1-dimethoxypropan-2-amine
CID 102835924
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(oxan-4-yl)ethanamine
CID 114115104
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-bromophenyl)ethanamine
CID 102836741
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(2,5-dimethylphenyl)ethanamine
CID 102833458
(1S)-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 102836706
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 102836556
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 102834807
2-N-[(3,4-dimethylphenyl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945359
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-[2-[(dimethylamino)methyl]phenyl]methanamine
CID 102830937

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The IUPAC name of 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine (CID 102837149) is 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine.
What is the SMILES notation for 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The canonical SMILES for 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine is Cc1sc(CNC(C)CN(C)C)cc1Br.
What is the InChIKey of 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
The InChIKey is WZYTWDMQWCTFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN2S/c1-8(7-14(3)4)13-6-10-5-11(12)9(2)15-10/h5,8,13H,6-7H2,1-4H3.
What are the key properties of 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine?
2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine has a molecular weight of 291.26 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-N,1-N-dimethylpropane-1,2-diamine is sourced from PubChem (CID 102837149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).