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

C14H23ClN2OS — CID 55227594

IUPAC1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine
SMILESCCC(c1nc(CCl)cs1)N(C)CC1CCOCC1
InChIInChI=1S/C14H23ClN2OS/c1-3-13(14-16-12(8-15)10-19-14)17(2)9-11-4-6-18-7-5-11/h10-11,13H,3-9H2,1-2H3
InChIKeyARTWJOQOLNJEQW-UHFFFAOYSA-N
MW302.87 g/mol
LogP3.69
Rot. Bonds6

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

1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine (PubChem CID 55227594) has the molecular formula C14H23ClN2OS and a molecular weight of 302.87 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine
PubChem CID55227594
Molecular FormulaC14H23ClN2OS
Molecular Weight302.87 g/mol
Exact Mass302.12
IUPAC Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine
SMILESCCC(c1nc(CCl)cs1)N(C)CC1CCOCC1
InChIInChI=1S/C14H23ClN2OS/c1-3-13(14-16-12(8-15)10-19-14)17(2)9-11-4-6-18-7-5-11/h10-11,13H,3-9H2,1-2H3
InChIKeyARTWJOQOLNJEQW-UHFFFAOYSA-N
XLogP3.69
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.87
LogP ≤ 53.69
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

1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine
CID 55256339
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)ethanamine
CID 55227400
4-[1-[methyl(oxan-4-ylmethyl)amino]propyl]phenol
CID 82981409
3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide
CID 106917386
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine
CID 62978324
1-chloro-N-methyl-N-(oxan-4-ylmethyl)propan-2-amine
CID 104555183
3-N-methyl-3-N-(oxan-4-ylmethyl)pentane-1,3-diamine
CID 63726447
4-(chloromethyl)-N-cyclopropyl-N-methyl-1,3-thiazol-2-amine;hydrochloride
CID 71755793
4-(chloromethyl)-2-[cyclopropyl(ethoxy)methyl]-1,3-thiazole
CID 116705113
1-(4-ethylphenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63726473
N-[[4-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 63705658
N-methyl-1-(5-methylthiophen-2-yl)-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63725566

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine?
The IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine (CID 55227594) is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine.
What is the SMILES notation for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine?
The canonical SMILES for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine is CCC(c1nc(CCl)cs1)N(C)CC1CCOCC1.
What is the InChIKey of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine?
The InChIKey is ARTWJOQOLNJEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2OS/c1-3-13(14-16-12(8-15)10-19-14)17(2)9-11-4-6-18-7-5-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine?
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine has a molecular weight of 302.87 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine is sourced from PubChem (CID 55227594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).