3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine

C12H22N2S — CID 112555984

IUPAC3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
SMILESCc1ccc(CNCC(N)C(C)(C)C)s1
InChIInChI=1S/C12H22N2S/c1-9-5-6-10(15-9)7-14-8-11(13)12(2,3)4/h5-6,11,14H,7-8,13H2,1-4H3
InChIKeyIHAQZSKHJURBPY-UHFFFAOYSA-N
MW226.39 g/mol
LogP2.52
Rot. Bonds4

About 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine

3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine (PubChem CID 112555984) has the molecular formula C12H22N2S and a molecular weight of 226.39 g/mol. Its IUPAC name is 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
PubChem CID112555984
Molecular FormulaC12H22N2S
Molecular Weight226.39 g/mol
Exact Mass226.15
IUPAC Name3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
SMILESCc1ccc(CNCC(N)C(C)(C)C)s1
InChIInChI=1S/C12H22N2S/c1-9-5-6-10(15-9)7-14-8-11(13)12(2,3)4/h5-6,11,14H,7-8,13H2,1-4H3
InChIKeyIHAQZSKHJURBPY-UHFFFAOYSA-N
XLogP2.52
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine
CID 106012081
2,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butan-1-amine
CID 64571063
2-methyl-1-N-[(5-methylthiophen-2-yl)methyl]propane-1,2-diamine
CID 62056560
(2S)-2-amino-3,3-dimethyl-N-[(5-methylthiophen-2-yl)methyl]butanamide;hydrochloride
CID 119709408
1-N-[(5-methylthiophen-2-yl)methyl]butane-1,3-diamine
CID 62056567
(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
CID 62056240
2-methyl-N-[(5-methylthiophen-2-yl)methyl]pentan-1-amine
CID 62054518
N'-[(5-methylthiophen-2-yl)methyl]-2-propylpropane-1,3-diamine
CID 65233196
3-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-phenylbutan-1-amine
CID 107876117
2-N,2-N-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 115595821
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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine?
The IUPAC name of 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine (CID 112555984) is 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine is Cc1ccc(CNCC(N)C(C)(C)C)s1.
What is the InChIKey of 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine?
The InChIKey is IHAQZSKHJURBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S/c1-9-5-6-10(15-9)7-14-8-11(13)12(2,3)4/h5-6,11,14H,7-8,13H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine?
3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine has a molecular weight of 226.39 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 112555984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).