2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline

C18H18N2OS — CID 94758847

IUPAC2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline
SMILESNc1cc(-c2nccs2)ccc1OCCCc1ccccc1
InChIInChI=1S/C18H18N2OS/c19-16-13-15(18-20-10-12-22-18)8-9-17(16)21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13H,4,7,11,19H2
InChIKeyAZDBFUZTXSXVPN-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.40
Rot. Bonds6

About 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline

2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline (PubChem CID 94758847) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline.

Molecular Properties

Compound Name2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline
PubChem CID94758847
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline
SMILESNc1cc(-c2nccs2)ccc1OCCCc1ccccc1
InChIInChI=1S/C18H18N2OS/c19-16-13-15(18-20-10-12-22-18)8-9-17(16)21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13H,4,7,11,19H2
InChIKeyAZDBFUZTXSXVPN-UHFFFAOYSA-N
XLogP4.40
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3,4-bis(phenylmethoxy)phenyl]-1,3-thiazole
CID 25131159
2-(2-piperidin-1-ylethoxy)-5-(1,3-thiazol-2-yl)aniline
CID 82152217
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705
4,5-dimethoxy-2-(3-phenylpropoxy)aniline
CID 83005249
2-[4-(1,3-thiazol-2-yl)phenyl]-1,3-thiazole
CID 901538
4-[4-(1,3-thiazol-2-yl)phenyl]butan-1-ol
CID 151644612
2-butoxy-5-phenylaniline
CID 54853554
5-bromo-2-(2-phenylethoxy)aniline
CID 26190375
5-chloro-2-(3-pyridin-4-ylpropoxy)aniline
CID 29006395
3-fluoro-4-(3-phenylpropoxy)aniline
CID 26190137
3-amino-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 60987478
1-[[4-(5-phenylpentoxy)-3-(1,3-thiazol-2-yl)phenyl]methyl]azetidine-3-carboxylic acid
CID 53238481

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline?
The IUPAC name of 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline (CID 94758847) is 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline.
What is the SMILES notation for 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline?
The canonical SMILES for 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline is Nc1cc(-c2nccs2)ccc1OCCCc1ccccc1.
What is the InChIKey of 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline?
The InChIKey is AZDBFUZTXSXVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c19-16-13-15(18-20-10-12-22-18)8-9-17(16)21-11-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-10,12-13H,4,7,11,19H2.
What are the key properties of 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline?
2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline has a molecular weight of 310.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylpropoxy)-5-(1,3-thiazol-2-yl)aniline is sourced from PubChem (CID 94758847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).