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

C13H23BrN2S — CID 80690180

IUPACN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1nc(C)c(C)s1
InChIInChI=1S/C13H23BrN2S/c1-5-12(6-2)16(8-7-14)9-13-15-10(3)11(4)17-13/h12H,5-9H2,1-4H3
InChIKeyJOPCDCYOGQZQJL-UHFFFAOYSA-N
MW319.31 g/mol
LogP4.15
Rot. Bonds7

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

N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine (PubChem CID 80690180) has the molecular formula C13H23BrN2S and a molecular weight of 319.31 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine
PubChem CID80690180
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC NameN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1nc(C)c(C)s1
InChIInChI=1S/C13H23BrN2S/c1-5-12(6-2)16(8-7-14)9-13-15-10(3)11(4)17-13/h12H,5-9H2,1-4H3
InChIKeyJOPCDCYOGQZQJL-UHFFFAOYSA-N
XLogP4.15
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 54.15
H-Bond Donors ≤ 50
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 N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine (CID 80690180) is N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine is CCC(CC)N(CCBr)Cc1nc(C)c(C)s1.
What is the InChIKey of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine?
The InChIKey is JOPCDCYOGQZQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S/c1-5-12(6-2)16(8-7-14)9-13-15-10(3)11(4)17-13/h12H,5-9H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine?
N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine has a molecular weight of 319.31 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pentan-3-amine is sourced from PubChem (CID 80690180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).