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

C17H23ClN2S — CID 43273971

IUPACN-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine
SMILESCCN(Cc1ccccc1-c1nc(CCl)cs1)CC(C)C
InChIInChI=1S/C17H23ClN2S/c1-4-20(10-13(2)3)11-14-7-5-6-8-16(14)17-19-15(9-18)12-21-17/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyDVSBCRKRGDZXBH-UHFFFAOYSA-N
MW322.91 g/mol
LogP5.03
Rot. Bonds7

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

N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine (PubChem CID 43273971) has the molecular formula C17H23ClN2S and a molecular weight of 322.91 g/mol. Its IUPAC name is N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine
PubChem CID43273971
Molecular FormulaC17H23ClN2S
Molecular Weight322.91 g/mol
Exact Mass322.13
IUPAC NameN-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine
SMILESCCN(Cc1ccccc1-c1nc(CCl)cs1)CC(C)C
InChIInChI=1S/C17H23ClN2S/c1-4-20(10-13(2)3)11-14-7-5-6-8-16(14)17-19-15(9-18)12-21-17/h5-8,12-13H,4,9-11H2,1-3H3
InChIKeyDVSBCRKRGDZXBH-UHFFFAOYSA-N
XLogP5.03
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.91
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine (CID 43273971) is N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine is CCN(Cc1ccccc1-c1nc(CCl)cs1)CC(C)C.
What is the InChIKey of N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine?
The InChIKey is DVSBCRKRGDZXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2S/c1-4-20(10-13(2)3)11-14-7-5-6-8-16(14)17-19-15(9-18)12-21-17/h5-8,12-13H,4,9-11H2,1-3H3.
What are the key properties of N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine?
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine has a molecular weight of 322.91 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-ethyl-2-methylpropan-1-amine is sourced from PubChem (CID 43273971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).