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

C11H21N3S — CID 112555963

IUPAC3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
SMILESCc1ncc(CNCC(N)C(C)(C)C)s1
InChIInChI=1S/C11H21N3S/c1-8-14-6-9(15-8)5-13-7-10(12)11(2,3)4/h6,10,13H,5,7,12H2,1-4H3
InChIKeyQYEGTEULXGVVBG-UHFFFAOYSA-N
MW227.38 g/mol
LogP1.91
Rot. Bonds4

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

3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine (PubChem CID 112555963) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
PubChem CID112555963
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine
SMILESCc1ncc(CNCC(N)C(C)(C)C)s1
InChIInChI=1S/C11H21N3S/c1-8-14-6-9(15-8)5-13-7-10(12)11(2,3)4/h6,10,13H,5,7,12H2,1-4H3
InChIKeyQYEGTEULXGVVBG-UHFFFAOYSA-N
XLogP1.91
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 60941890
(2S)-1-[(2-methyl-1,3-thiazol-5-yl)methylamino]propan-2-ol
CID 93367091
2-amino-3,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 76897490
3,3-dimethyl-1-N-[(5-methylthiophen-2-yl)methyl]butane-1,2-diamine
CID 112555984
3-methyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,3-diamine
CID 64677698
2-N,2-N-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propane-1,2-diamine
CID 61042812
3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid
CID 103243292
tert-butyl N-[3-methyl-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]butyl]carbamate
CID 107442018
N'-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,4-diamine
CID 60937078
1-N-[(5-ethylthiophen-2-yl)methyl]-3,3-dimethylbutane-1,2-diamine
CID 106012081
2,2-dimethyl-3-[(2-methyl-1,3-thiazol-5-yl)methylamino]propanoic acid
CID 79623536
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-phenylbutan-1-amine
CID 103617029

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
The IUPAC name of 3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine (CID 112555963) is 3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine is Cc1ncc(CNCC(N)C(C)(C)C)s1.
What is the InChIKey of 3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
The InChIKey is QYEGTEULXGVVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-8-14-6-9(15-8)5-13-7-10(12)11(2,3)4/h6,10,13H,5,7,12H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine?
3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine has a molecular weight of 227.38 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 112555963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).