4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine

C10H17ClN2S — CID 83188013

IUPAC4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine
SMILESCc1nc(CNC(C)CCCl)sc1C
InChIInChI=1S/C10H17ClN2S/c1-7(4-5-11)12-6-10-13-8(2)9(3)14-10/h7,12H,4-6H2,1-3H3
InChIKeyCRNCQRLMHXPBBM-UHFFFAOYSA-N
MW232.78 g/mol
LogP2.87
Rot. Bonds5

About 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine

4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine (PubChem CID 83188013) has the molecular formula C10H17ClN2S and a molecular weight of 232.78 g/mol. Its IUPAC name is 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine
PubChem CID83188013
Molecular FormulaC10H17ClN2S
Molecular Weight232.78 g/mol
Exact Mass232.08
IUPAC Name4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine
SMILESCc1nc(CNC(C)CCCl)sc1C
InChIInChI=1S/C10H17ClN2S/c1-7(4-5-11)12-6-10-13-8(2)9(3)14-10/h7,12H,4-6H2,1-3H3
InChIKeyCRNCQRLMHXPBBM-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine?
The IUPAC name of 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine (CID 83188013) is 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine?
The canonical SMILES for 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine is Cc1nc(CNC(C)CCCl)sc1C.
What is the InChIKey of 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine?
The InChIKey is CRNCQRLMHXPBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2S/c1-7(4-5-11)12-6-10-13-8(2)9(3)14-10/h7,12H,4-6H2,1-3H3.
What are the key properties of 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine?
4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine has a molecular weight of 232.78 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]butan-2-amine is sourced from PubChem (CID 83188013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).