4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine

C8H13ClN2S — CID 83186501

IUPAC4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine
SMILESCC(CCCl)NCc1nccs1
InChIInChI=1S/C8H13ClN2S/c1-7(2-3-9)11-6-8-10-4-5-12-8/h4-5,7,11H,2-3,6H2,1H3
InChIKeyAXQBWBFANOBUIC-UHFFFAOYSA-N
MW204.73 g/mol
LogP2.25
Rot. Bonds5

About 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine

4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine (PubChem CID 83186501) has the molecular formula C8H13ClN2S and a molecular weight of 204.73 g/mol. Its IUPAC name is 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine
PubChem CID83186501
Molecular FormulaC8H13ClN2S
Molecular Weight204.73 g/mol
Exact Mass204.05
IUPAC Name4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine
SMILESCC(CCCl)NCc1nccs1
InChIInChI=1S/C8H13ClN2S/c1-7(2-3-9)11-6-8-10-4-5-12-8/h4-5,7,11H,2-3,6H2,1H3
InChIKeyAXQBWBFANOBUIC-UHFFFAOYSA-N
XLogP2.25
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.73
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-thiazol-2-ylmethyl)pent-4-yn-2-amine
CID 115660270
4-methoxy-4-methyl-N-(1,3-thiazol-2-ylmethyl)pentan-2-amine
CID 61285626
N-(1,3-thiazol-2-ylmethyl)pentan-3-amine
CID 46784226
3-ethyl-N-(1,3-thiazol-2-ylmethyl)pentan-2-amine
CID 63843307
(1S)-1-(2-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81377691
(1S)-1-(4-chlorophenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81353359
(1S)-1-(furan-2-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81403465
(1S)-1-pyridin-4-yl-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 81406357
N-(1,3-thiazol-2-ylmethyl)undecan-6-amine
CID 61285231
1-(4-propan-2-ylphenyl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 61285618
1-(5-chlorothiophen-3-yl)-N-(1,3-thiazol-2-ylmethyl)ethanamine
CID 102976449
2-methyl-N-(1,3-thiazol-2-ylmethyl)-1-thiophen-2-ylpropan-1-amine
CID 61284440

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine?
The IUPAC name of 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine (CID 83186501) is 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine.
What is the SMILES notation for 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine?
The canonical SMILES for 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine is CC(CCCl)NCc1nccs1.
What is the InChIKey of 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine?
The InChIKey is AXQBWBFANOBUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2S/c1-7(2-3-9)11-6-8-10-4-5-12-8/h4-5,7,11H,2-3,6H2,1H3.
What are the key properties of 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine?
4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine has a molecular weight of 204.73 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,3-thiazol-2-ylmethyl)butan-2-amine is sourced from PubChem (CID 83186501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).