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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methylethanamine
CID 43263635
N-[[2-[4-(chloromethyl)-1,3-thiazol-2-yl]phenyl]methyl]-N-methyl-1-(2-methylcyclopropyl)methanamine
CID 63865722
4-(chloromethyl)-2-[2-(pyrazol-1-ylmethyl)phenyl]-1,3-thiazole
CID 43138436
4-(chloromethyl)-2-[2-(pentoxymethyl)phenyl]-1,3-thiazole
CID 43275214
4-(chloromethyl)-N-ethyl-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 43532090
N-ethyl-2-methyl-N-[[2-[2-(methylamino)ethyl]phenyl]methyl]propan-1-amine
CID 113314749
N-[[2-(1-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-ethyl-2-methylpropan-1-amine
CID 66388632
N-ethyl-N-[[2-(ethylaminomethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 62421624
4-(chloromethyl)-2-[2-[(2-methylpiperidin-1-yl)methyl]phenyl]-1,3-thiazole
CID 43138294
4-(chloromethyl)-2-[2-(furan-2-ylmethoxymethyl)phenyl]-1,3-thiazole
CID 43320209
2-[2-[(4-bromopyrazol-1-yl)methyl]phenyl]-4-(chloromethyl)-1,3-thiazole
CID 61034902
N-[[2-(1H-benzimidazol-2-yl)phenyl]methyl]-2-methyl-N-(2-methylpropyl)propan-1-amine
CID 168553825

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).