3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline

C13H15ClN2OS — CID 112644384

IUPAC3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCCOc1ccc(NCc2cncs2)cc1CCl
InChIInChI=1S/C13H15ClN2OS/c1-2-17-13-4-3-11(5-10(13)6-14)16-8-12-7-15-9-18-12/h3-5,7,9,16H,2,6,8H2,1H3
InChIKeyOSZFLJOQYMTGRN-UHFFFAOYSA-N
MW282.80 g/mol
LogP3.89
Rot. Bonds6

About 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline

3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline (PubChem CID 112644384) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
PubChem CID112644384
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline
SMILESCCOc1ccc(NCc2cncs2)cc1CCl
InChIInChI=1S/C13H15ClN2OS/c1-2-17-13-4-3-11(5-10(13)6-14)16-8-12-7-15-9-18-12/h3-5,7,9,16H,2,6,8H2,1H3
InChIKeyOSZFLJOQYMTGRN-UHFFFAOYSA-N
XLogP3.89
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-3-(chloromethyl)-4-ethoxyaniline
CID 65025250
3-(chloromethyl)-4-ethoxy-N-(2-fluoroethyl)aniline
CID 80696118
3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
CID 65024656
N-butyl-3-(chloromethyl)-4-ethoxyaniline
CID 65024868
3-(chloromethyl)-4-ethoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]aniline
CID 65025092
3-(chloromethyl)-4-ethoxy-N-(3-ethoxypropyl)aniline
CID 65178379
[2-ethoxy-5-[(2-methyl-1,3-thiazol-5-yl)methylamino]phenyl]methanol
CID 54880114
3-(chloromethyl)-N-(cyclopentylmethyl)-4-ethoxyaniline
CID 65025087
tert-butyl N-[3-(chloromethyl)-4-ethoxyphenyl]carbamate
CID 114302920
4-methoxy-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760158
N-[3-(chloromethyl)-4-ethoxyphenyl]-2-methylpropane-2-sulfonamide
CID 65032910
N-[3-(chloromethyl)-4-ethoxyphenyl]-5-methoxypyridin-2-amine
CID 106505088

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline?
The IUPAC name of 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline (CID 112644384) is 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline?
The canonical SMILES for 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline is CCOc1ccc(NCc2cncs2)cc1CCl.
What is the InChIKey of 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline?
The InChIKey is OSZFLJOQYMTGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-2-17-13-4-3-11(5-10(13)6-14)16-8-12-7-15-9-18-12/h3-5,7,9,16H,2,6,8H2,1H3.
What are the key properties of 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline?
3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline has a molecular weight of 282.80 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-4-ethoxy-N-(1,3-thiazol-5-ylmethyl)aniline is sourced from PubChem (CID 112644384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).