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

C9H15BrN2S — CID 106844765

IUPAC4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine
SMILESCc1csc(CNCCCCBr)n1
InChIInChI=1S/C9H15BrN2S/c1-8-7-13-9(12-8)6-11-5-3-2-4-10/h7,11H,2-6H2,1H3
InChIKeyRTTDCVFUBDWGAB-UHFFFAOYSA-N
MW263.20 g/mol
LogP2.72
Rot. Bonds6

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

4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine (PubChem CID 106844765) has the molecular formula C9H15BrN2S and a molecular weight of 263.20 g/mol. Its IUPAC name is 4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine
PubChem CID106844765
Molecular FormulaC9H15BrN2S
Molecular Weight263.20 g/mol
Exact Mass262.01
IUPAC Name4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine
SMILESCc1csc(CNCCCCBr)n1
InChIInChI=1S/C9H15BrN2S/c1-8-7-13-9(12-8)6-11-5-3-2-4-10/h7,11H,2-6H2,1H3
InChIKeyRTTDCVFUBDWGAB-UHFFFAOYSA-N
XLogP2.72
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentan-1-amine
CID 107320377
N-[(4-methyl-1,3-thiazol-2-yl)methyl]hexan-1-amine
CID 61042868
N',N'-diethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propane-1,3-diamine
CID 78992525
2-fluoro-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
CID 80695663
methyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
CID 61043385
3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propane-1-sulfonamide
CID 104770025
2-(7-bromoheptyl)-4-methyl-1,3-thiazole
CID 71350357
2-[3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propoxy]ethanol
CID 103992433
6-bromo-N-(1,3-thiazol-2-ylmethyl)hexan-1-amine
CID 107844633
5-bromo-N-(1,3-thiazol-2-ylmethyl)pentan-1-amine
CID 107320464
4-[(4-methyl-1,3-thiazol-2-yl)methylamino]butan-2-ol
CID 78992704
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(1H-1,2,4-triazol-5-yl)propan-1-amine
CID 104770064

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine?
The IUPAC name of 4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine (CID 106844765) is 4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine.
What is the SMILES notation for 4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine?
The canonical SMILES for 4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine is Cc1csc(CNCCCCBr)n1.
What is the InChIKey of 4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine?
The InChIKey is RTTDCVFUBDWGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2S/c1-8-7-13-9(12-8)6-11-5-3-2-4-10/h7,11H,2-6H2,1H3.
What are the key properties of 4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine?
4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine has a molecular weight of 263.20 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butan-1-amine is sourced from PubChem (CID 106844765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).