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

C17H23ClN2S — CID 114484404

IUPACN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1ccc(-c2nc(CCl)cs2)cc1C
InChIInChI=1S/C17H23ClN2S/c1-4-5-8-20(3)11-15-7-6-14(9-13(15)2)17-19-16(10-18)12-21-17/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyLQNWVGDJFMKHSF-UHFFFAOYSA-N
MW322.91 g/mol
LogP5.09
Rot. Bonds7

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

N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine (PubChem CID 114484404) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine
PubChem CID114484404
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC NameN-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine
SMILESCCCCN(C)Cc1ccc(-c2nc(CCl)cs2)cc1C
InChIInChI=1S/C17H23ClN2S/c1-4-5-8-20(3)11-15-7-6-14(9-13(15)2)17-19-16(10-18)12-21-17/h6-7,9,12H,4-5,8,10-11H2,1-3H3
InChIKeyLQNWVGDJFMKHSF-UHFFFAOYSA-N
XLogP5.09
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.91
LogP ≤ 55.09
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-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-2-methoxy-N-methylethanamine
CID 114484422
2-[4-(butan-2-yloxymethyl)-3-methylphenyl]-4-(chloromethyl)-1,3-thiazole
CID 114484394
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylethanamine
CID 43263635
6-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methyl-1,3-benzoxazole
CID 116888966
N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine
CID 63965317
4-(chloromethyl)-2-(2,3,5,6-tetramethylphenyl)-1,3-thiazole
CID 82091892
4-[4-(chloromethyl)-1,3-thiazol-2-yl]-N',N'-dimethylbenzohydrazide
CID 83020344
4-(chloromethyl)-2-(4-propan-2-ylphenyl)-1,3-thiazole
CID 2095697
N-hexyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetamide
CID 32646390
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63865722
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104553239
4-(chloromethyl)-N,N-dipropyl-1,3-thiazol-2-amine
CID 43532078

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine (CID 114484404) is N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine is CCCCN(C)Cc1ccc(-c2nc(CCl)cs2)cc1C.
What is the InChIKey of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine?
The InChIKey is LQNWVGDJFMKHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-4-5-8-20(3)11-15-7-6-14(9-13(15)2)17-19-16(10-18)12-21-17/h6-7,9,12H,4-5,8,10-11H2,1-3H3.
What are the key properties of N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine?
N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine has a molecular weight of 322.91 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(chloromethyl)-1,3-thiazol-2-yl]-2-methylphenyl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 114484404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).