N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine

C12H22N2S — CID 116945946

IUPACN'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine
SMILESCNCC(C(C)C)C(N)c1sccc1C
InChIInChI=1S/C12H22N2S/c1-8(2)10(7-14-4)11(13)12-9(3)5-6-15-12/h5-6,8,10-11,14H,7,13H2,1-4H3
InChIKeyBRKABFDXNKGYDV-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.55
Rot. Bonds5

About N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine

N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine (PubChem CID 116945946) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine
PubChem CID116945946
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC NameN'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine
SMILESCNCC(C(C)C)C(N)c1sccc1C
InChIInChI=1S/C12H22N2S/c1-8(2)10(7-14-4)11(13)12-9(3)5-6-15-12/h5-6,8,10-11,14H,7,13H2,1-4H3
InChIKeyBRKABFDXNKGYDV-UHFFFAOYSA-N
XLogP2.55
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-methyl-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
CID 116932549
N,3-dimethyl-2-(3-methylthiophen-2-yl)butan-1-amine
CID 83831443
(1S)-2-methyl-1-(3-methylthiophen-2-yl)butan-1-amine;hydrochloride
CID 171222735
(1S)-2,2-difluoro-1-(3-methylthiophen-2-yl)ethanamine
CID 130649294
2-methoxy-N-methyl-2-(3-methylthiophen-2-yl)ethanamine
CID 83828861
1-amino-1-(3-methylthiophen-2-yl)butan-2-ol
CID 130144766
2,3-diamino-3-(3-methylthiophen-2-yl)propan-1-ol
CID 116942474
3-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904562
N,N-dimethyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine
CID 116913540
(1R)-3,3-difluoro-1-(3-methylthiophen-2-yl)propan-1-amine
CID 171313604
(1S)-4-methyl-1-(3-methylthiophen-2-yl)pentan-1-amine;hydrochloride
CID 171222736
1-(4-ethylphenyl)-N'-methyl-2-propan-2-ylpropane-1,3-diamine
CID 116945849

Frequently Asked Questions

What is the IUPAC name of N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine (CID 116945946) is N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine is CNCC(C(C)C)C(N)c1sccc1C.
What is the InChIKey of N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine?
The InChIKey is BRKABFDXNKGYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-8(2)10(7-14-4)11(13)12-9(3)5-6-15-12/h5-6,8,10-11,14H,7,13H2,1-4H3.
What are the key properties of N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine?
N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine has a molecular weight of 226.39 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-1-(3-methylthiophen-2-yl)-2-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 116945946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).