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

C16H21ClN2S — CID 61104340

IUPACN-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline
SMILESCCN(CCCc1nc(CCl)cs1)c1cccc(C)c1
InChIInChI=1S/C16H21ClN2S/c1-3-19(15-7-4-6-13(2)10-15)9-5-8-16-18-14(11-17)12-20-16/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3
InChIKeyOXXPNUZEZDLRTN-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.65
Rot. Bonds7

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

N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline (PubChem CID 61104340) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline.

Molecular Properties

Compound NameN-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline
PubChem CID61104340
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline
SMILESCCN(CCCc1nc(CCl)cs1)c1cccc(C)c1
InChIInChI=1S/C16H21ClN2S/c1-3-19(15-7-4-6-13(2)10-15)9-5-8-16-18-14(11-17)12-20-16/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3
InChIKeyOXXPNUZEZDLRTN-UHFFFAOYSA-N
XLogP4.65
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.65
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-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline
CID 61104342
N,N'-diethyl-N,N'-bis(3-methylphenyl)propane-1,3-diamine
CID 57172568
N,N'-diethyl-N,N'-bis(3-methylphenyl)hexane-1,6-diamine
CID 91719494
4-(chloromethyl)-2-[3-(3-methylphenoxy)propyl]-1,3-thiazole
CID 43320168
2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159567
N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine
CID 43320380
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
CID 43273176
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine
CID 63690502
N-tert-butyl-N'-ethyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 61077284
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol
CID 61424690
4-(chloromethyl)-2-[3-(2-fluoro-5-methylphenoxy)propyl]-1,3-thiazole
CID 64856397
N-[[2-(2-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-ethyl-3-fluoroaniline
CID 66390575

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline?
The IUPAC name of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline (CID 61104340) is N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline.
What is the SMILES notation for N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline?
The canonical SMILES for N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline is CCN(CCCc1nc(CCl)cs1)c1cccc(C)c1.
What is the InChIKey of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline?
The InChIKey is OXXPNUZEZDLRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-3-19(15-7-4-6-13(2)10-15)9-5-8-16-18-14(11-17)12-20-16/h4,6-7,10,12H,3,5,8-9,11H2,1-2H3.
What are the key properties of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline?
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline has a molecular weight of 308.88 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline is sourced from PubChem (CID 61104340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).