1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine

C16H20Cl2N2S — CID 62978324

IUPAC1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine
SMILESCCC(c1nc(CCl)cs1)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C16H20Cl2N2S/c1-4-15(16-19-14(9-17)10-21-16)20(3)11(2)12-6-5-7-13(18)8-12/h5-8,10-11,15H,4,9H2,1-3H3
InChIKeyITUMSYXFFTVUBO-UHFFFAOYSA-N
MW343.32 g/mol
LogP5.68
Rot. Bonds6

About 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine

1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine (PubChem CID 62978324) has the molecular formula C16H20Cl2N2S and a molecular weight of 343.32 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine
PubChem CID62978324
Molecular FormulaC16H20Cl2N2S
Molecular Weight343.32 g/mol
Exact Mass342.07
IUPAC Name1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine
SMILESCCC(c1nc(CCl)cs1)N(C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C16H20Cl2N2S/c1-4-15(16-19-14(9-17)10-21-16)20(3)11(2)12-6-5-7-13(18)8-12/h5-8,10-11,15H,4,9H2,1-3H3
InChIKeyITUMSYXFFTVUBO-UHFFFAOYSA-N
XLogP5.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.32
LogP ≤ 55.68
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

4-chloro-5-(chloromethyl)-N-[1-(3-chlorophenyl)ethyl]-N-methyl-1,3-thiazol-2-amine
CID 80688239
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-[(2-methylcyclopropyl)methyl]propan-1-amine
CID 55256339
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1-N-(2-methylpropyl)butane-1,2-diamine
CID 63492270
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-methyl-N-(oxan-4-ylmethyl)propan-1-amine
CID 55227594
ethyl 2-[1-(3-chlorophenyl)ethyl-methylamino]propanoate
CID 62979536
2-N-[1-(3-chlorophenyl)ethyl]-2-N-methyl-1-N-(2-methylpropyl)pentane-1,2-diamine
CID 83039474
3-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl-methylamino]-N-methylpropanamide
CID 106917386
2-[2-[(3-chlorophenyl)-phenylmethyl]-1,3-thiazol-4-yl]ethanamine
CID 10476634
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-methylidene-N'-propylpropane-1,3-diamine
CID 103070461
N'-[1-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 55226961
1-(3-chlorophenyl)-N-[(5-chloro-1,2,4-thiadiazol-3-yl)methyl]-N-methylethanamine
CID 71866140
1-(4-bromo-5-methylthiophen-2-yl)-N-[1-(3-chlorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 102839141

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine?
The IUPAC name of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine (CID 62978324) is 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine is CCC(c1nc(CCl)cs1)N(C)C(C)c1cccc(Cl)c1.
What is the InChIKey of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine?
The InChIKey is ITUMSYXFFTVUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N2S/c1-4-15(16-19-14(9-17)10-21-16)20(3)11(2)12-6-5-7-13(18)8-12/h5-8,10-11,15H,4,9H2,1-3H3.
What are the key properties of 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine?
1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine has a molecular weight of 343.32 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-[1-(3-chlorophenyl)ethyl]-N-methylpropan-1-amine is sourced from PubChem (CID 62978324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).