2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine

C12H22N2S — CID 115595821

IUPAC2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
SMILESCCC(CNCc1ccc(C)s1)N(C)C
InChIInChI=1S/C12H22N2S/c1-5-11(14(3)4)8-13-9-12-7-6-10(2)15-12/h6-7,11,13H,5,8-9H2,1-4H3
InChIKeyCFBFWKIQRXAZDN-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.49
Rot. Bonds6

About 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine

2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine (PubChem CID 115595821) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
PubChem CID115595821
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
SMILESCCC(CNCc1ccc(C)s1)N(C)C
InChIInChI=1S/C12H22N2S/c1-5-11(14(3)4)8-13-9-12-7-6-10(2)15-12/h6-7,11,13H,5,8-9H2,1-4H3
InChIKeyCFBFWKIQRXAZDN-UHFFFAOYSA-N
XLogP2.49
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butan-1-amine
CID 64571063
2-methyl-N-[(5-methylthiophen-2-yl)methyl]pentan-1-amine
CID 62054518
2-N,2-N-dimethyl-1-N-(1,3-thiazol-5-ylmethyl)butane-1,2-diamine
CID 115732191
(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
CID 62056240
3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 112555984
N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine
CID 65233196
4-methyl-5-[(5-methylthiophen-2-yl)methylamino]pentan-2-ol
CID 111448862
4-methyl-1-[(5-methylthiophen-2-yl)methylamino]pentan-2-ol
CID 103631692
N',N'-diethyl-N-[(5-methylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 4720465
1-N-[(2,5-dimethylfuran-3-yl)methyl]-2-N,2-N-dimethylbutane-1,2-diamine
CID 115876158
(1R)-2-[(5-methylthiophen-2-yl)methylamino]-1-phenylethanol
CID 7248561
1-N-[(5-tert-butylthiophen-2-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 81497928

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine?
The IUPAC name of 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine (CID 115595821) is 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine is CCC(CNCc1ccc(C)s1)N(C)C.
What is the InChIKey of 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine?
The InChIKey is CFBFWKIQRXAZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-5-11(14(3)4)8-13-9-12-7-6-10(2)15-12/h6-7,11,13H,5,8-9H2,1-4H3.
What are the key properties of 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine?
2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine has a molecular weight of 226.39 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 115595821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).