3-hexoxyaniline

C12H19NO — CID 652414

IUPAC3-hexoxyaniline
SMILESCCCCCCOc1cccc(N)c1
InChIInChI=1S/C12H19NO/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12/h6-8,10H,2-5,9,13H2,1H3
InChIKeyNFUUFPNUOVKOIG-UHFFFAOYSA-N
MW193.29 g/mol
LogP3.23
Rot. Bonds6

About 3-hexoxyaniline

3-hexoxyaniline (PubChem CID 652414) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is 3-hexoxyaniline.

Molecular Properties

Compound Name3-hexoxyaniline
PubChem CID652414
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name3-hexoxyaniline
SMILESCCCCCCOc1cccc(N)c1
InChIInChI=1S/C12H19NO/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12/h6-8,10H,2-5,9,13H2,1H3
InChIKeyNFUUFPNUOVKOIG-UHFFFAOYSA-N
XLogP3.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hexoxyaniline?
The IUPAC name of 3-hexoxyaniline (CID 652414) is 3-hexoxyaniline.
What is the SMILES notation for 3-hexoxyaniline?
The canonical SMILES for 3-hexoxyaniline is CCCCCCOc1cccc(N)c1.
What is the InChIKey of 3-hexoxyaniline?
The InChIKey is NFUUFPNUOVKOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO/c1-2-3-4-5-9-14-12-8-6-7-11(13)10-12/h6-8,10H,2-5,9,13H2,1H3.
What are the key properties of 3-hexoxyaniline?
3-hexoxyaniline has a molecular weight of 193.29 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxyaniline is sourced from PubChem (CID 652414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).