2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine

C11H20N2S — CID 80544239

IUPAC2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine
SMILESCc1cscc1CNCC(C)CCN
InChIInChI=1S/C11H20N2S/c1-9(3-4-12)5-13-6-11-8-14-7-10(11)2/h7-9,13H,3-6,12H2,1-2H3
InChIKeyXGTVQVJKNHJXJQ-UHFFFAOYSA-N
MW212.36 g/mol
LogP2.13
Rot. Bonds6

About 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine

2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine (PubChem CID 80544239) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine.

Molecular Properties

Compound Name2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine
PubChem CID80544239
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine
SMILESCc1cscc1CNCC(C)CCN
InChIInChI=1S/C11H20N2S/c1-9(3-4-12)5-13-6-11-8-14-7-10(11)2/h7-9,13H,3-6,12H2,1-2H3
InChIKeyXGTVQVJKNHJXJQ-UHFFFAOYSA-N
XLogP2.13
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N'-[(4-methylthiophen-3-yl)methyl]pentane-1,5-diamine
CID 82682846
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202575
N-[(4-methoxy-2,3,5-trimethylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202568
2-methyl-N-(2-methylpropyl)butane-1,4-diamine
CID 79001587
N-[2-(2,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202717
N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202794
2-methyl-N-[(4-propan-2-ylphenyl)methyl]butane-1,4-diamine
CID 115202512
N-ethyl-2-methylbutane-1,4-diamine
CID 79001608
N-[[4-(aminomethyl)oxan-4-yl]methyl]-1-(4-methylthiophen-3-yl)methanamine
CID 113310226
N-[(4-butan-2-ylphenyl)methyl]-2-methylbutane-1,4-diamine
CID 115202535
N-[(4-methylthiophen-3-yl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562101
2-fluoro-6-[[(4-methylthiophen-3-yl)methylamino]methyl]phenol
CID 112607074

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine?
The IUPAC name of 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine (CID 80544239) is 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine.
What is the SMILES notation for 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine?
The canonical SMILES for 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine is Cc1cscc1CNCC(C)CCN.
What is the InChIKey of 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine?
The InChIKey is XGTVQVJKNHJXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-9(3-4-12)5-13-6-11-8-14-7-10(11)2/h7-9,13H,3-6,12H2,1-2H3.
What are the key properties of 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine?
2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine has a molecular weight of 212.36 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(4-methylthiophen-3-yl)methyl]butane-1,4-diamine is sourced from PubChem (CID 80544239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).