4-hexoxy-N-(thiophen-2-ylmethyl)aniline

C17H23NOS — CID 54798776

IUPAC4-hexoxy-N-(thiophen-2-ylmethyl)aniline
SMILESCCCCCCOc1ccc(NCc2cccs2)cc1
InChIInChI=1S/C17H23NOS/c1-2-3-4-5-12-19-16-10-8-15(9-11-16)18-14-17-7-6-13-20-17/h6-11,13,18H,2-5,12,14H2,1H3
InChIKeyULVWYCZTPZKDIP-UHFFFAOYSA-N
MW289.44 g/mol
LogP5.32
Rot. Bonds9

About 4-hexoxy-N-(thiophen-2-ylmethyl)aniline

4-hexoxy-N-(thiophen-2-ylmethyl)aniline (PubChem CID 54798776) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is 4-hexoxy-N-(thiophen-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-hexoxy-N-(thiophen-2-ylmethyl)aniline
PubChem CID54798776
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name4-hexoxy-N-(thiophen-2-ylmethyl)aniline
SMILESCCCCCCOc1ccc(NCc2cccs2)cc1
InChIInChI=1S/C17H23NOS/c1-2-3-4-5-12-19-16-10-8-15(9-11-16)18-14-17-7-6-13-20-17/h6-11,13,18H,2-5,12,14H2,1H3
InChIKeyULVWYCZTPZKDIP-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.44
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-butoxyphenyl)methyl]-4-hexoxyaniline
CID 54798833
4-heptoxy-N-[(4-heptoxyphenyl)methyl]aniline
CID 54799653
4-(2-cyclohexylethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54801991
4-heptoxy-N-[(2-pentoxyphenyl)methyl]aniline
CID 54799636
4-hexoxy-N-[(2-methylphenyl)methyl]aniline
CID 54798876
2-[4-(thiophen-2-ylmethylamino)phenoxy]acetamide
CID 43711048
4-heptoxy-N-[(4-phenylphenyl)methyl]aniline
CID 54799378
N-[(4-hexoxyphenyl)methyl]-4-phenoxyaniline
CID 54796706
4-decoxy-N-(4-decoxyphenyl)aniline
CID 19796048
N-[(4-chlorophenyl)methyl]-4-heptoxyaniline
CID 54799311
4-fluoro-N-[(4-heptoxyphenyl)methyl]aniline
CID 54796471
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 4-hexoxy-N-(thiophen-2-ylmethyl)aniline?
The IUPAC name of 4-hexoxy-N-(thiophen-2-ylmethyl)aniline (CID 54798776) is 4-hexoxy-N-(thiophen-2-ylmethyl)aniline.
What is the SMILES notation for 4-hexoxy-N-(thiophen-2-ylmethyl)aniline?
The canonical SMILES for 4-hexoxy-N-(thiophen-2-ylmethyl)aniline is CCCCCCOc1ccc(NCc2cccs2)cc1.
What is the InChIKey of 4-hexoxy-N-(thiophen-2-ylmethyl)aniline?
The InChIKey is ULVWYCZTPZKDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NOS/c1-2-3-4-5-12-19-16-10-8-15(9-11-16)18-14-17-7-6-13-20-17/h6-11,13,18H,2-5,12,14H2,1H3.
What are the key properties of 4-hexoxy-N-(thiophen-2-ylmethyl)aniline?
4-hexoxy-N-(thiophen-2-ylmethyl)aniline has a molecular weight of 289.44 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexoxy-N-(thiophen-2-ylmethyl)aniline is sourced from PubChem (CID 54798776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).