3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine

C9H15BrN2S — CID 64996041

IUPAC3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
SMILESCC(CBr)CN(C)Cc1cscn1
InChIInChI=1S/C9H15BrN2S/c1-8(3-10)4-12(2)5-9-6-13-7-11-9/h6-8H,3-5H2,1-2H3
InChIKeyVGMNVZYHDYMJIY-UHFFFAOYSA-N
MW263.20 g/mol
LogP2.61
Rot. Bonds5

About 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine

3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine (PubChem CID 64996041) has the molecular formula C9H15BrN2S and a molecular weight of 263.20 g/mol. Its IUPAC name is 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
PubChem CID64996041
Molecular FormulaC9H15BrN2S
Molecular Weight263.20 g/mol
Exact Mass262.01
IUPAC Name3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
SMILESCC(CBr)CN(C)Cc1cscn1
InChIInChI=1S/C9H15BrN2S/c1-8(3-10)4-12(2)5-9-6-13-7-11-9/h6-8H,3-5H2,1-2H3
InChIKeyVGMNVZYHDYMJIY-UHFFFAOYSA-N
XLogP2.61
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 62427011
N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)pentane-1,5-diamine
CID 104682080
3-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-one
CID 79395276
2-ethoxy-3-[methyl(1,3-thiazol-4-ylmethyl)amino]propanoic acid
CID 63068315
N'-methyl-N-(3-methylbutyl)-N'-(1,3-thiazol-4-ylmethyl)ethane-1,2-diamine
CID 62554167
3-bromo-N,2-dimethyl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 64996092
3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid
CID 80996867
1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 115996809
9-[methyl(1,3-thiazol-4-ylmethyl)amino]nonane-1-thiol
CID 105344114
N'-methyl-N'-(1,3-thiazol-4-ylmethyl)but-2-ene-1,4-diamine
CID 77110740
1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 47014021
2-methyl-1-[methyl(1,3-thiazol-4-ylmethyl)amino]butan-2-ol
CID 114495556

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine?
The IUPAC name of 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine (CID 64996041) is 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine?
The canonical SMILES for 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine is CC(CBr)CN(C)Cc1cscn1.
What is the InChIKey of 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine?
The InChIKey is VGMNVZYHDYMJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2S/c1-8(3-10)4-12(2)5-9-6-13-7-11-9/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine?
3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine has a molecular weight of 263.20 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 64996041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).