2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine

C11H17BrN2S — CID 82437750

IUPAC2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1nc(C2CC2)c(CBr)s1
InChIInChI=1S/C11H17BrN2S/c1-14(2)6-5-10-13-11(8-3-4-8)9(7-12)15-10/h8H,3-7H2,1-2H3
InChIKeyIHWOKHPVZAJNOJ-UHFFFAOYSA-N
MW289.24 g/mol
LogP3.02
Rot. Bonds5

About 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine

2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine (PubChem CID 82437750) has the molecular formula C11H17BrN2S and a molecular weight of 289.24 g/mol. Its IUPAC name is 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine
PubChem CID82437750
Molecular FormulaC11H17BrN2S
Molecular Weight289.24 g/mol
Exact Mass288.03
IUPAC Name2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine
SMILESCN(C)CCc1nc(C2CC2)c(CBr)s1
InChIInChI=1S/C11H17BrN2S/c1-14(2)6-5-10-13-11(8-3-4-8)9(7-12)15-10/h8H,3-7H2,1-2H3
InChIKeyIHWOKHPVZAJNOJ-UHFFFAOYSA-N
XLogP3.02
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.24
LogP ≤ 53.02
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

1-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylmethanamine
CID 82437535
5-(bromomethyl)-4-cyclopropyl-2-(methylsulfanylmethyl)-1,3-thiazole
CID 82436694
5-(bromomethyl)-4-cyclopropyl-2-(propylsulfanylmethyl)-1,3-thiazole
CID 82436791
5-(bromomethyl)-4-cyclopropyl-2-pentan-3-yl-1,3-thiazole
CID 82437074
2-[4-cyclopropyl-2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]acetic acid
CID 82437537
1-(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)-N-methylmethanamine
CID 82436151
N-[[2-[2-(dimethylamino)ethyl]-4-propyl-1,3-thiazol-5-yl]methyl]cyclopropanamine
CID 82433073
(4-cyclopropyl-2-ethyl-1,3-thiazol-5-yl)methanamine
CID 82435899
1-[4-cyclopropyl-2-[(dimethylamino)methyl]-1,3-thiazol-5-yl]ethanamine
CID 82437555
[4-cyclopropyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]methanethiol
CID 82436940
N-[(4-cyclopropyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-methylpropan-1-amine
CID 82436157
2-[5-(aminomethyl)-4-propan-2-yl-1,3-thiazol-2-yl]-N,N-dimethylethanamine
CID 82435380

Frequently Asked Questions

What is the IUPAC name of 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine (CID 82437750) is 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine is CN(C)CCc1nc(C2CC2)c(CBr)s1.
What is the InChIKey of 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine?
The InChIKey is IHWOKHPVZAJNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2S/c1-14(2)6-5-10-13-11(8-3-4-8)9(7-12)15-10/h8H,3-7H2,1-2H3.
What are the key properties of 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine?
2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine has a molecular weight of 289.24 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(bromomethyl)-4-cyclopropyl-1,3-thiazol-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 82437750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).