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

C14H17ClN2S — CID 61104342

IUPACN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline
SMILESCCN(Cc1nc(CCl)cs1)c1cccc(C)c1
InChIInChI=1S/C14H17ClN2S/c1-3-17(13-6-4-5-11(2)7-13)9-14-16-12(8-15)10-18-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyQEOMPJABXKQIIZ-UHFFFAOYSA-N
MW280.82 g/mol
LogP4.22
Rot. Bonds5

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

N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline (PubChem CID 61104342) has the molecular formula C14H17ClN2S and a molecular weight of 280.82 g/mol. Its IUPAC name is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline.

Molecular Properties

Compound NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline
PubChem CID61104342
Molecular FormulaC14H17ClN2S
Molecular Weight280.82 g/mol
Exact Mass280.08
IUPAC NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline
SMILESCCN(Cc1nc(CCl)cs1)c1cccc(C)c1
InChIInChI=1S/C14H17ClN2S/c1-3-17(13-6-4-5-11(2)7-13)9-14-16-12(8-15)10-18-14/h4-7,10H,3,8-9H2,1-2H3
InChIKeyQEOMPJABXKQIIZ-UHFFFAOYSA-N
XLogP4.22
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.82
LogP ≤ 54.22
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-ethyl-3-methylaniline
CID 61104340
2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159567
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
N-[[2-(2-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-ethyl-3-fluoroaniline
CID 66390575
4-(chloromethyl)-2-[(3-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 66112549
N-ethyl-N-[[2-(ethylaminomethyl)-1,3-thiazol-4-yl]methyl]-3-fluoroaniline
CID 62428476
2-[(N-ethyl-3-methylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160887
4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939031
4-chloro-N-ethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 167934252
2-[(N-ethyl-3-methylanilino)methyl]-6-methylpyridin-3-ol
CID 82981868
4-[(N-ethyl-3-methylanilino)methyl]phenol
CID 82973646

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline?
The IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline (CID 61104342) is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline.
What is the SMILES notation for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline?
The canonical SMILES for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline is CCN(Cc1nc(CCl)cs1)c1cccc(C)c1.
What is the InChIKey of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline?
The InChIKey is QEOMPJABXKQIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2S/c1-3-17(13-6-4-5-11(2)7-13)9-14-16-12(8-15)10-18-14/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline?
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline has a molecular weight of 280.82 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline is sourced from PubChem (CID 61104342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).