3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

C13H15ClN2OS — CID 54864080

IUPAC3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2csc(C)n2)cc1Cl
InChIInChI=1S/C13H15ClN2OS/c1-3-17-13-5-4-10(6-12(13)14)15-7-11-8-18-9(2)16-11/h4-6,8,15H,3,7H2,1-2H3
InChIKeyBBTYKTQXKPIYPO-UHFFFAOYSA-N
MW282.80 g/mol
LogP4.12
Rot. Bonds5

About 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline

3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (PubChem CID 54864080) has the molecular formula C13H15ClN2OS and a molecular weight of 282.80 g/mol. Its IUPAC name is 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
PubChem CID54864080
Molecular FormulaC13H15ClN2OS
Molecular Weight282.80 g/mol
Exact Mass282.06
IUPAC Name3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
SMILESCCOc1ccc(NCc2csc(C)n2)cc1Cl
InChIInChI=1S/C13H15ClN2OS/c1-3-17-13-5-4-10(6-12(13)14)15-7-11-8-18-9(2)16-11/h4-6,8,15H,3,7H2,1-2H3
InChIKeyBBTYKTQXKPIYPO-UHFFFAOYSA-N
XLogP4.12
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.80
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-N,1-N-dimethyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,4-diamine
CID 54865262
N-[(4-bromothiophen-2-yl)methyl]-3-chloro-4-ethoxyaniline
CID 54864090
3-chloro-4-ethoxy-N-[(6-methoxy-2-pyridinyl)methyl]aniline
CID 103347663
2-chloro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenecarbothioamide
CID 55152436
3,5-dichloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline
CID 28780943
3-chloro-4-ethoxy-N-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]aniline
CID 60942648
3-chloro-4-ethoxy-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 54864056
2-(2,4-dichlorophenoxy)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 47290674
1-(3-chloro-4-methoxyphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 65021948
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002592
3-chloro-4-ethoxy-N-[(4-fluoro-2-methylphenyl)methyl]aniline
CID 63448864
3-chloro-4-ethoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60944153

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The IUPAC name of 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline (CID 54864080) is 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The canonical SMILES for 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is CCOc1ccc(NCc2csc(C)n2)cc1Cl.
What is the InChIKey of 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
The InChIKey is BBTYKTQXKPIYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2OS/c1-3-17-13-5-4-10(6-12(13)14)15-7-11-8-18-9(2)16-11/h4-6,8,15H,3,7H2,1-2H3.
What are the key properties of 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline?
3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline has a molecular weight of 282.80 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]aniline is sourced from PubChem (CID 54864080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).