3-heptan-2-yloxyaniline

C13H21NO — CID 91558266

IUPAC3-heptan-2-yloxyaniline
SMILESCCCCCC(C)Oc1cccc(N)c1
InChIInChI=1S/C13H21NO/c1-3-4-5-7-11(2)15-13-9-6-8-12(14)10-13/h6,8-11H,3-5,7,14H2,1-2H3
InChIKeyIHQLFLWJUSDNMG-UHFFFAOYSA-N
MW207.32 g/mol
LogP3.62
Rot. Bonds6

About 3-heptan-2-yloxyaniline

3-heptan-2-yloxyaniline (PubChem CID 91558266) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-heptan-2-yloxyaniline.

Molecular Properties

Compound Name3-heptan-2-yloxyaniline
PubChem CID91558266
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-heptan-2-yloxyaniline
SMILESCCCCCC(C)Oc1cccc(N)c1
InChIInChI=1S/C13H21NO/c1-3-4-5-7-11(2)15-13-9-6-8-12(14)10-13/h6,8-11H,3-5,7,14H2,1-2H3
InChIKeyIHQLFLWJUSDNMG-UHFFFAOYSA-N
XLogP3.62
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 53.62
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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Related Compounds

3-[1-(4-aminophenoxy)hexoxy]aniline
CID 146356105
1-(3-octan-2-yloxyphenyl)ethanamine
CID 79168344
decan-2-yloxybenzene
CID 12838331
1-hexan-2-yloxy-3-methylbenzene
CID 58153502
2-(3-aminophenoxy)propan-1-ol
CID 130503390
1-(3-aminophenoxy)butan-1-ol
CID 173226029
octan-2-yl 2-(3-aminophenyl)acetate
CID 62499041
3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
CID 82036988
3-iodo-4-octan-2-yloxyaniline
CID 66093590
3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline
CID 172741204
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
2-(3-aminophenoxy)propanamide
CID 43115971

Frequently Asked Questions

What is the IUPAC name of 3-heptan-2-yloxyaniline?
The IUPAC name of 3-heptan-2-yloxyaniline (CID 91558266) is 3-heptan-2-yloxyaniline.
What is the SMILES notation for 3-heptan-2-yloxyaniline?
The canonical SMILES for 3-heptan-2-yloxyaniline is CCCCCC(C)Oc1cccc(N)c1.
What is the InChIKey of 3-heptan-2-yloxyaniline?
The InChIKey is IHQLFLWJUSDNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-3-4-5-7-11(2)15-13-9-6-8-12(14)10-13/h6,8-11H,3-5,7,14H2,1-2H3.
What are the key properties of 3-heptan-2-yloxyaniline?
3-heptan-2-yloxyaniline has a molecular weight of 207.32 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-2-yloxyaniline is sourced from PubChem (CID 91558266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).