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

C13H21BrN2S — CID 80672449

IUPACN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine
SMILESCc1nc(CN(CCBr)C2CCCC2)sc1C
InChIInChI=1S/C13H21BrN2S/c1-10-11(2)17-13(15-10)9-16(8-7-14)12-5-3-4-6-12/h12H,3-9H2,1-2H3
InChIKeyDCHRKPAPLITCFD-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.90
Rot. Bonds5

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

N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine (PubChem CID 80672449) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine
PubChem CID80672449
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC NameN-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine
SMILESCc1nc(CN(CCBr)C2CCCC2)sc1C
InChIInChI=1S/C13H21BrN2S/c1-10-11(2)17-13(15-10)9-16(8-7-14)12-5-3-4-6-12/h12H,3-9H2,1-2H3
InChIKeyDCHRKPAPLITCFD-UHFFFAOYSA-N
XLogP3.90
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.90
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]cyclopentanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine (CID 80672449) is N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine is Cc1nc(CN(CCBr)C2CCCC2)sc1C.
What is the InChIKey of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine?
The InChIKey is DCHRKPAPLITCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-10-11(2)17-13(15-10)9-16(8-7-14)12-5-3-4-6-12/h12H,3-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine?
N-(2-bromoethyl)-N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]cyclopentanamine has a molecular weight of 317.30 g/mol, XLogP of 3.90, 5 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]cyclopentanamine is sourced from PubChem (CID 80672449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).