1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine

C10H17ClN2S — CID 79245829

IUPAC1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
SMILESCc1nc(CNC(CCl)C(C)C)cs1
InChIInChI=1S/C10H17ClN2S/c1-7(2)10(4-11)12-5-9-6-14-8(3)13-9/h6-7,10,12H,4-5H2,1-3H3
InChIKeyFTJYHPIQPPEDFC-UHFFFAOYSA-N
MW232.78 g/mol
LogP2.80
Rot. Bonds5

About 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine

1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine (PubChem CID 79245829) has the molecular formula C10H17ClN2S and a molecular weight of 232.78 g/mol. Its IUPAC name is 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
PubChem CID79245829
Molecular FormulaC10H17ClN2S
Molecular Weight232.78 g/mol
Exact Mass232.08
IUPAC Name1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
SMILESCc1nc(CNC(CCl)C(C)C)cs1
InChIInChI=1S/C10H17ClN2S/c1-7(2)10(4-11)12-5-9-6-14-8(3)13-9/h6-7,10,12H,4-5H2,1-3H3
InChIKeyFTJYHPIQPPEDFC-UHFFFAOYSA-N
XLogP2.80
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.78
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-ethoxy-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 103271203
(2R)-3-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methylamino]butanoic acid
CID 28819853
(1R)-1-(2-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 28781310
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 61281296
5-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]heptan-3-amine
CID 61281288
(1R)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 28781245
N-methyl-1-(2-methyl-1,3-thiazol-4-yl)methanamine;hydrate;dihydrochloride
CID 74892089
1-(3-chlorophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 43183544
4-(chloromethyl)-2-methyl-1,3-thiazole;dihydrochloride
CID 133061330
4-[2-(chloromethyl)-3,3-dimethylbutyl]-2-methyl-1,3-thiazole
CID 83141213
4-ethylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine
CID 115660477
(2S)-4-methyl-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pentan-2-amine
CID 95123080

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine (CID 79245829) is 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine is Cc1nc(CNC(CCl)C(C)C)cs1.
What is the InChIKey of 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
The InChIKey is FTJYHPIQPPEDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2S/c1-7(2)10(4-11)12-5-9-6-14-8(3)13-9/h6-7,10,12H,4-5H2,1-3H3.
What are the key properties of 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine?
1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine has a molecular weight of 232.78 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 79245829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).