N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine

C16H21ClN2S — CID 43320380

IUPACN-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCN(CCCc1nc(CCl)cs1)Cc1ccccc1
InChIInChI=1S/C16H21ClN2S/c1-2-19(12-14-7-4-3-5-8-14)10-6-9-16-18-15(11-17)13-20-16/h3-5,7-8,13H,2,6,9-12H2,1H3
InChIKeyZMZONPLDNCYIQL-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.34
Rot. Bonds8

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

N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine (PubChem CID 43320380) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine
PubChem CID43320380
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC NameN-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine
SMILESCCN(CCCc1nc(CCl)cs1)Cc1ccccc1
InChIInChI=1S/C16H21ClN2S/c1-2-19(12-14-7-4-3-5-8-14)10-6-9-16-18-15(11-17)13-20-16/h3-5,7-8,13H,2,6,9-12H2,1H3
InChIKeyZMZONPLDNCYIQL-UHFFFAOYSA-N
XLogP4.34
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.34
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-methyl-N-(2-phenylethyl)propan-1-amine
CID 65486866
2-[benzyl-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]amino]ethanol
CID 62114609
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-ethoxyethyl)-N-ethylpropan-1-amine
CID 63690502
2-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-propylamino]ethanol
CID 61424690
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N,N-bis(2-methoxyethyl)propan-1-amine
CID 61418492
N'-benzyl-N'-[(2-propyl-1,3-thiazol-4-yl)methyl]ethane-1,2-diamine
CID 104859057
N-benzyl-N-[[2-(methylaminomethyl)-1,3-thiazol-4-yl]methyl]ethanamine
CID 62419468
N-benzyl-2-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylacetamide
CID 43319974
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline
CID 61104340
N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-2-methoxyethanamine
CID 61446641
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-methylbutan-2-amine
CID 43273176
N'-benzyl-N'-[(4-propyl-1,3-thiazol-2-yl)methyl]ethane-1,2-diamine
CID 120844378

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine?
The IUPAC name of N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine (CID 43320380) is N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine.
What is the SMILES notation for N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine?
The canonical SMILES for N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine is CCN(CCCc1nc(CCl)cs1)Cc1ccccc1.
What is the InChIKey of N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine?
The InChIKey is ZMZONPLDNCYIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-2-19(12-14-7-4-3-5-8-14)10-6-9-16-18-15(11-17)13-20-16/h3-5,7-8,13H,2,6,9-12H2,1H3.
What are the key properties of N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine?
N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine has a molecular weight of 308.88 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-ethylpropan-1-amine is sourced from PubChem (CID 43320380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).