2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine

C17H23BrN2S — CID 79008970

IUPAC2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine
SMILESCCC(CN)(Cc1ccccc1)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C17H23BrN2S/c1-3-17(13-19,10-14-7-5-4-6-8-14)20(2)11-16-9-15(18)12-21-16/h4-9,12H,3,10-11,13,19H2,1-2H3
InChIKeyPPNCSMPNSNUSLA-UHFFFAOYSA-N
MW367.36 g/mol
LogP4.29
Rot. Bonds7

About 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine

2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine (PubChem CID 79008970) has the molecular formula C17H23BrN2S and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine
PubChem CID79008970
Molecular FormulaC17H23BrN2S
Molecular Weight367.36 g/mol
Exact Mass366.08
IUPAC Name2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine
SMILESCCC(CN)(Cc1ccccc1)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C17H23BrN2S/c1-3-17(13-19,10-14-7-5-4-6-8-14)20(2)11-16-9-15(18)12-21-16/h4-9,12H,3,10-11,13,19H2,1-2H3
InChIKeyPPNCSMPNSNUSLA-UHFFFAOYSA-N
XLogP4.29
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-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

2-N-benzyl-2-ethyl-2-N-methylbutane-1,2-diamine
CID 24700955
2-benzyl-2-N-methyl-2-N-[(5-methylfuran-2-yl)methyl]butane-1,2-diamine
CID 79008717
2-benzyl-2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]butane-1,2-diamine
CID 79008921
N-benzyl-N-[(4-bromothiophen-2-yl)methyl]propan-2-amine
CID 63464320
N'-[(4-bromothiophen-2-yl)methyl]-N',2-dimethyl-2-propylpropane-1,3-diamine
CID 62259572
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023
2-N-[(3-chlorophenyl)methyl]-2-ethyl-2-N-methylbutane-1,2-diamine
CID 61413520
2-benzyl-2-N-methyl-2-N-(4-methylpentan-2-yl)butane-1,2-diamine
CID 79008228
2-ethyl-2-N-[(3-fluorophenyl)methyl]-2-N-methylbutane-1,2-diamine
CID 28802156
2-benzyl-2-N-(3-fluorophenyl)-2-N-methylbutane-1,2-diamine
CID 79008800
2-N-benzyl-2-N,2-dimethylbutane-1,2-diamine
CID 24696909
1-[(4-bromothiophen-2-yl)methyl]-1-methylurea
CID 61059409

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine?
The IUPAC name of 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine (CID 79008970) is 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine.
What is the SMILES notation for 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine?
The canonical SMILES for 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine is CCC(CN)(Cc1ccccc1)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine?
The InChIKey is PPNCSMPNSNUSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2S/c1-3-17(13-19,10-14-7-5-4-6-8-14)20(2)11-16-9-15(18)12-21-16/h4-9,12H,3,10-11,13,19H2,1-2H3.
What are the key properties of 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine?
2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine has a molecular weight of 367.36 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylbutane-1,2-diamine is sourced from PubChem (CID 79008970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).