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

C11H21N3S — CID 79814325

IUPAC2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine
SMILESCCC(N)(CC)CNCc1csc(C)n1
InChIInChI=1S/C11H21N3S/c1-4-11(12,5-2)8-13-6-10-7-15-9(3)14-10/h7,13H,4-6,8,12H2,1-3H3
InChIKeyNJAZGTYFBFXTQM-UHFFFAOYSA-N
MW227.38 g/mol
LogP2.06
Rot. Bonds6

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

2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine (PubChem CID 79814325) has the molecular formula C11H21N3S and a molecular weight of 227.38 g/mol. Its IUPAC name is 2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine
PubChem CID79814325
Molecular FormulaC11H21N3S
Molecular Weight227.38 g/mol
Exact Mass227.15
IUPAC Name2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine
SMILESCCC(N)(CC)CNCc1csc(C)n1
InChIInChI=1S/C11H21N3S/c1-4-11(12,5-2)8-13-6-10-7-15-9(3)14-10/h7,13H,4-6,8,12H2,1-3H3
InChIKeyNJAZGTYFBFXTQM-UHFFFAOYSA-N
XLogP2.06
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,3-diamine
CID 64677704
ethyl 2-[(2-methyl-1,3-thiazol-4-yl)methylamino]acetate
CID 60812256
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 79261715
3-ethylsulfonyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propan-1-amine
CID 65093047
N-[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]ethanesulfonamide
CID 115595237
N,2,2-trimethyl-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propanamide
CID 115748996
N-[(2-methyl-1,3-thiazol-4-yl)methyl]prop-2-yn-1-amine
CID 28780721
2-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]butan-2-ol
CID 79361912
1-[(2-methyl-1,3-thiazol-4-yl)methylamino]butan-2-ol
CID 61285786
N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine;hydrate;dihydrochloride
CID 74892089
4-[2-[(2-methyl-1,3-thiazol-4-yl)methylamino]ethyl]-1,3-thiazol-2-amine
CID 65485633
4-ethyl-2-methyl-1,3-thiazole;hydrochloride
CID 141419064

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine?
The IUPAC name of 2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine (CID 79814325) is 2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine.
What is the SMILES notation for 2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine?
The canonical SMILES for 2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine is CCC(N)(CC)CNCc1csc(C)n1.
What is the InChIKey of 2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine?
The InChIKey is NJAZGTYFBFXTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3S/c1-4-11(12,5-2)8-13-6-10-7-15-9(3)14-10/h7,13H,4-6,8,12H2,1-3H3.
What are the key properties of 2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine?
2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine has a molecular weight of 227.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butane-1,2-diamine is sourced from PubChem (CID 79814325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).