N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine

C14H23ClN2S — CID 43614327

IUPACN-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine
SMILESCN(CCc1nc(CCl)cs1)C1CCCCCC1
InChIInChI=1S/C14H23ClN2S/c1-17(13-6-4-2-3-5-7-13)9-8-14-16-12(10-15)11-18-14/h11,13H,2-10H2,1H3
InChIKeyIFWZYOKJFGVUFV-UHFFFAOYSA-N
MW286.87 g/mol
LogP4.08
Rot. Bonds5

About N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine

N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine (PubChem CID 43614327) has the molecular formula C14H23ClN2S and a molecular weight of 286.87 g/mol. Its IUPAC name is N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine.

Molecular Properties

Compound NameN-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine
PubChem CID43614327
Molecular FormulaC14H23ClN2S
Molecular Weight286.87 g/mol
Exact Mass286.13
IUPAC NameN-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine
SMILESCN(CCc1nc(CCl)cs1)C1CCCCCC1
InChIInChI=1S/C14H23ClN2S/c1-17(13-6-4-2-3-5-7-13)9-8-14-16-12(10-15)11-18-14/h11,13H,2-10H2,1H3
InChIKeyIFWZYOKJFGVUFV-UHFFFAOYSA-N
XLogP4.08
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.87
LogP ≤ 54.08
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-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylcycloheptanamine
CID 43614325
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-ethyl-N-methylcyclohexan-1-amine
CID 61449114
N-[[2-(2-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-methylcycloheptanamine
CID 66388826
N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N-propylcyclopropanamine
CID 54967198
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine
CID 43569459
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine
CID 55227400
N-[4-[4-(chloromethyl)-1,3-thiazol-2-yl]butyl]-N,2-dimethyloxolan-3-amine
CID 82748423
N-(2-bicyclo[2.2.1]heptanylmethyl)-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methylethanamine
CID 63683180
2-[3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)propyl]-4-(chloromethyl)-1,3-thiazole
CID 113336000
N-[(2-chloro-1,3-thiazol-4-yl)methyl]-N-methylcyclohexanamine
CID 130552489
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
CID 43273176
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3-methoxy-N-methylpropan-1-amine
CID 63009656

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine?
The IUPAC name of N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine (CID 43614327) is N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine.
What is the SMILES notation for N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine?
The canonical SMILES for N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine is CN(CCc1nc(CCl)cs1)C1CCCCCC1.
What is the InChIKey of N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine?
The InChIKey is IFWZYOKJFGVUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2S/c1-17(13-6-4-2-3-5-7-13)9-8-14-16-12(10-15)11-18-14/h11,13H,2-10H2,1H3.
What are the key properties of N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine?
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine has a molecular weight of 286.87 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N-methylcycloheptanamine is sourced from PubChem (CID 43614327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).