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

C12H21ClN2S — CID 43273176

IUPACN-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
SMILESCCC(C)N(C)CCCc1nc(CCl)cs1
InChIInChI=1S/C12H21ClN2S/c1-4-10(2)15(3)7-5-6-12-14-11(8-13)9-16-12/h9-10H,4-8H2,1-3H3
InChIKeyJZRQXTXJMARMKC-UHFFFAOYSA-N
MW260.83 g/mol
LogP3.54
Rot. Bonds7

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

N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine (PubChem CID 43273176) has the molecular formula C12H21ClN2S and a molecular weight of 260.83 g/mol. Its IUPAC name is N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine.

Molecular Properties

Compound NameN-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
PubChem CID43273176
Molecular FormulaC12H21ClN2S
Molecular Weight260.83 g/mol
Exact Mass260.11
IUPAC NameN-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
SMILESCCC(C)N(C)CCCc1nc(CCl)cs1
InChIInChI=1S/C12H21ClN2S/c1-4-10(2)15(3)7-5-6-12-14-11(8-13)9-16-12/h9-10H,4-8H2,1-3H3
InChIKeyJZRQXTXJMARMKC-UHFFFAOYSA-N
XLogP3.54
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.83
LogP ≤ 53.54
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

3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(1-cyclopropylethyl)-N-methylpropan-1-amine
CID 43569459
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N,3-dimethylbutan-1-amine
CID 61428899
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylcycloheptanamine
CID 43614325
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-methylpropan-2-amine
CID 43138343
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol
CID 61424690
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(2-phenylethyl)propan-1-amine
CID 65486866
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-bis(2-methoxyethyl)propan-1-amine
CID 61418492
2-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl-methylamino]propan-1-ol
CID 104553242
N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine
CID 43320380
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine
CID 63690502
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 55012448
4-(chloromethyl)-2-[3-(2-methylpropoxy)propyl]-1,3-thiazole
CID 43138174

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine?
The IUPAC name of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine (CID 43273176) is N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine.
What is the SMILES notation for N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine?
The canonical SMILES for N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine is CCC(C)N(C)CCCc1nc(CCl)cs1.
What is the InChIKey of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine?
The InChIKey is JZRQXTXJMARMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2S/c1-4-10(2)15(3)7-5-6-12-14-11(8-13)9-16-12/h9-10H,4-8H2,1-3H3.
What are the key properties of N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine?
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine has a molecular weight of 260.83 g/mol, XLogP of 3.54, 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-methylbutan-2-amine is sourced from PubChem (CID 43273176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).