4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline

C13H16N2OS — CID 63656225

IUPAC4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCCCOc1ccc(NCc2nccs2)cc1
InChIInChI=1S/C13H16N2OS/c1-2-8-16-12-5-3-11(4-6-12)15-10-13-14-7-9-17-13/h3-7,9,15H,2,8,10H2,1H3
InChIKeyUPJIVNVABKKDHJ-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.54
Rot. Bonds6

About 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline

4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline (PubChem CID 63656225) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline
PubChem CID63656225
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline
SMILESCCCOc1ccc(NCc2nccs2)cc1
InChIInChI=1S/C13H16N2OS/c1-2-8-16-12-5-3-11(4-6-12)15-10-13-14-7-9-17-13/h3-7,9,15H,2,8,10H2,1H3
InChIKeyUPJIVNVABKKDHJ-UHFFFAOYSA-N
XLogP3.54
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.54
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

N-(1,3-thiazol-2-ylmethyl)pyridin-4-amine
CID 61285050
N-[4-(1,3-thiazol-2-ylmethylamino)phenyl]acetamide
CID 63655785
4-ethoxy-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 78992505
2-(4-propoxyphenoxy)-1,3-thiazole
CID 175814412
6-methoxy-N-(1,3-thiazol-2-ylmethyl)pyridin-3-amine
CID 63655578
N-[(6,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline
CID 19439570
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
N-[(5,7-difluoro-1,3-benzothiazol-2-yl)methyl]-4-propoxyaniline
CID 19439326
2-methyl-4-N-(1,3-thiazol-2-ylmethyl)benzene-1,4-diamine
CID 61283842
2,5-diethoxy-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657607
4-[2-(dimethylamino)ethoxy]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 82539184
3-methyl-1-N-(4-propoxyphenyl)butane-1,3-diamine
CID 112753914

Frequently Asked Questions

What is the IUPAC name of 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline?
The IUPAC name of 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline (CID 63656225) is 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline.
What is the SMILES notation for 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline?
The canonical SMILES for 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline is CCCOc1ccc(NCc2nccs2)cc1.
What is the InChIKey of 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline?
The InChIKey is UPJIVNVABKKDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-2-8-16-12-5-3-11(4-6-12)15-10-13-14-7-9-17-13/h3-7,9,15H,2,8,10H2,1H3.
What are the key properties of 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline?
4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline has a molecular weight of 248.35 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxy-N-(1,3-thiazol-2-ylmethyl)aniline is sourced from PubChem (CID 63656225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).