N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine

C16H21ClN2OS — CID 114484422

IUPACN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)Cc1ccc(-c2nc(CCl)cs2)cc1C
InChIInChI=1S/C16H21ClN2OS/c1-12-8-13(16-18-15(9-17)11-21-16)4-5-14(12)10-19(2)6-7-20-3/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyDHTVIURTFXMMDG-UHFFFAOYSA-N
MW324.88 g/mol
LogP3.94
Rot. Bonds7

About N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine

N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine (PubChem CID 114484422) has the molecular formula C16H21ClN2OS and a molecular weight of 324.88 g/mol. Its IUPAC name is N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine
PubChem CID114484422
Molecular FormulaC16H21ClN2OS
Molecular Weight324.88 g/mol
Exact Mass324.11
IUPAC NameN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)Cc1ccc(-c2nc(CCl)cs2)cc1C
InChIInChI=1S/C16H21ClN2OS/c1-12-8-13(16-18-15(9-17)11-21-16)4-5-14(12)10-19(2)6-7-20-3/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyDHTVIURTFXMMDG-UHFFFAOYSA-N
XLogP3.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.88
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine
CID 114484404
2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole
CID 114484394
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)benzamide
CID 43319999
6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole
CID 116888966
4-[4-(chloromethyl)-1,3-thiazol-2-yl]-N',N'-dimethylbenzohydrazide
CID 83020344
2-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl-(2-methoxyethyl)amino]acetamide
CID 51108032
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylethanamine
CID 43263635
N'-hydroxy-4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482519
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]ethyl]guanidine
CID 111651314
N-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-3-methoxy-N-methylpropan-1-amine
CID 63009656
4-(chloromethyl)-2-(2,3,5,6-tetramethylphenyl)-1,3-thiazole
CID 82091892
2-[[2-(3,4-dichlorophenyl)-1,3-thiazole-4-carbonyl]-(2-methoxyethyl)amino]acetic acid
CID 119348120

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine?
The IUPAC name of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine (CID 114484422) is N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine.
What is the SMILES notation for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine?
The canonical SMILES for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine is COCCN(C)Cc1ccc(-c2nc(CCl)cs2)cc1C.
What is the InChIKey of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine?
The InChIKey is DHTVIURTFXMMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2OS/c1-12-8-13(16-18-15(9-17)11-21-16)4-5-14(12)10-19(2)6-7-20-3/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine?
N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine has a molecular weight of 324.88 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine is sourced from PubChem (CID 114484422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).