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

C17H23ClN2S — CID 63965317

IUPACN-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine
SMILESCCC(C)(C)N(C)Cc1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C17H23ClN2S/c1-5-17(2,3)20(4)11-13-7-6-8-14(9-13)16-19-15(10-18)12-21-16/h6-9,12H,5,10-11H2,1-4H3
InChIKeyBKIOIFLILGJQNF-UHFFFAOYSA-N
MW322.91 g/mol
LogP5.17
Rot. Bonds6

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

N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine (PubChem CID 63965317) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine
PubChem CID63965317
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC NameN-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine
SMILESCCC(C)(C)N(C)Cc1cccc(-c2nc(CCl)cs2)c1
InChIInChI=1S/C17H23ClN2S/c1-5-17(2,3)20(4)11-13-7-6-8-14(9-13)16-19-15(10-18)12-21-16/h6-9,12H,5,10-11H2,1-4H3
InChIKeyBKIOIFLILGJQNF-UHFFFAOYSA-N
XLogP5.17
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.91
LogP ≤ 55.17
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]phenyl]methyl]-N-ethylcyclopropanamine
CID 43264408
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine
CID 63965544
2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159639
2-[2-[3-(diethylaminomethyl)phenyl]-1,3-thiazol-4-yl]ethanamine
CID 82135835
[3-[[methyl(2-methylbutan-2-yl)amino]methyl]phenyl]boronic acid
CID 63964230
[3-(4-propyl-1,3-thiazol-2-yl)phenyl]methanamine;hydrochloride
CID 120558535
1-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]pyrimidin-2-one
CID 43320542
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-hydroxypropan-2-yl)-N-methylbenzamide
CID 104553239
4-ethyl-2-phenyl-1,3-thiazole
CID 5324799
methyl 2-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]benzoyl]amino]acetate
CID 43320084
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylethanamine
CID 43263635
2-[2-[3-(aminomethyl)phenyl]-1,3-thiazol-4-yl]-N-tert-butylacetamide
CID 110450278

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine?
The IUPAC name of N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine (CID 63965317) is N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine.
What is the SMILES notation for N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine?
The canonical SMILES for N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine is CCC(C)(C)N(C)Cc1cccc(-c2nc(CCl)cs2)c1.
What is the InChIKey of N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine?
The InChIKey is BKIOIFLILGJQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-5-17(2,3)20(4)11-13-7-6-8-14(9-13)16-19-15(10-18)12-21-16/h6-9,12H,5,10-11H2,1-4H3.
What are the key properties of N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine?
N-[[3-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N,2-dimethylbutan-2-amine has a molecular weight of 322.91 g/mol, XLogP of 5.17, 6 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]phenyl]methyl]-N,2-dimethylbutan-2-amine is sourced from PubChem (CID 63965317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).