N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine

C15H23ClN2S — CID 63683180

IUPACN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCN(CCc1nc(CCl)cs1)CC1CC2CCC1C2
InChIInChI=1S/C15H23ClN2S/c1-18(5-4-15-17-14(8-16)10-19-15)9-13-7-11-2-3-12(13)6-11/h10-13H,2-9H2,1H3
InChIKeyDSPITCFYGNCPSI-UHFFFAOYSA-N
MW298.88 g/mol
LogP3.79
Rot. Bonds6

About N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine

N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine (PubChem CID 63683180) has the molecular formula C15H23ClN2S and a molecular weight of 298.88 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine
PubChem CID63683180
Molecular FormulaC15H23ClN2S
Molecular Weight298.88 g/mol
Exact Mass298.13
IUPAC NameN-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine
SMILESCN(CCc1nc(CCl)cs1)CC1CC2CCC1C2
InChIInChI=1S/C15H23ClN2S/c1-18(5-4-15-17-14(8-16)10-19-15)9-13-7-11-2-3-12(13)6-11/h10-13H,2-9H2,1H3
InChIKeyDSPITCFYGNCPSI-UHFFFAOYSA-N
XLogP3.79
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 53.79
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-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine (CID 63683180) is N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine is CN(CCc1nc(CCl)cs1)CC1CC2CCC1C2.
What is the InChIKey of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine?
The InChIKey is DSPITCFYGNCPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2S/c1-18(5-4-15-17-14(8-16)10-19-15)9-13-7-11-2-3-12(13)6-11/h10-13H,2-9H2,1H3.
What are the key properties of N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine?
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine has a molecular weight of 298.88 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine is sourced from PubChem (CID 63683180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).