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

C11H19ClN2S — CID 61428998

IUPACN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
SMILESCC(C)CCN(C)Cc1nc(CCl)cs1
InChIInChI=1S/C11H19ClN2S/c1-9(2)4-5-14(3)7-11-13-10(6-12)8-15-11/h8-9H,4-7H2,1-3H3
InChIKeyWEDDDRXFDULFQM-UHFFFAOYSA-N
MW246.81 g/mol
LogP3.36
Rot. Bonds6

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

N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine (PubChem CID 61428998) has the molecular formula C11H19ClN2S and a molecular weight of 246.81 g/mol. Its IUPAC name is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
PubChem CID61428998
Molecular FormulaC11H19ClN2S
Molecular Weight246.81 g/mol
Exact Mass246.10
IUPAC NameN-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine
SMILESCC(C)CCN(C)Cc1nc(CCl)cs1
InChIInChI=1S/C11H19ClN2S/c1-9(2)4-5-14(3)7-11-13-10(6-12)8-15-11/h8-9H,4-7H2,1-3H3
InChIKeyWEDDDRXFDULFQM-UHFFFAOYSA-N
XLogP3.36
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.81
LogP ≤ 53.36
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,3-dimethylbutan-1-amine
CID 61428899
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(3-methylbutyl)cyclopropanamine
CID 78974466
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112663010
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylpropan-2-amine
CID 43138343
1-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]-2-methylpropan-2-ol
CID 79390196
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-1-(4-fluorophenyl)-N-methylmethanamine
CID 61413078
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol
CID 104553242
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 78974447
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112663022
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,2-dimethylbutan-2-amine
CID 63965544
1-(3-bromophenyl)-N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylmethanamine
CID 61416017
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-(2,2,2-trifluoroethyl)propan-2-amine
CID 55008625

Frequently Asked Questions

What is the IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine?
The IUPAC name of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine (CID 61428998) is N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine?
The canonical SMILES for N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine is CC(C)CCN(C)Cc1nc(CCl)cs1.
What is the InChIKey of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine?
The InChIKey is WEDDDRXFDULFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2S/c1-9(2)4-5-14(3)7-11-13-10(6-12)8-15-11/h8-9H,4-7H2,1-3H3.
What are the key properties of N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine?
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N,3-dimethylbutan-1-amine has a molecular weight of 246.81 g/mol, XLogP of 3.36, 6 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,3-dimethylbutan-1-amine is sourced from PubChem (CID 61428998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).