3-hexylaniline

C12H19N — CID 572240

IUPAC3-hexylaniline
SMILESCCCCCCc1cccc(N)c1
InChIInChI=1S/C12H19N/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-5,7,13H2,1H3
InChIKeyDNKCZIYEBRERBA-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.39
Rot. Bonds5

About 3-hexylaniline

3-hexylaniline (PubChem CID 572240) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 3-hexylaniline.

Molecular Properties

Compound Name3-hexylaniline
PubChem CID572240
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name3-hexylaniline
SMILESCCCCCCc1cccc(N)c1
InChIInChI=1S/C12H19N/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-5,7,13H2,1H3
InChIKeyDNKCZIYEBRERBA-UHFFFAOYSA-N
XLogP3.39
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-hexylaniline?
The IUPAC name of 3-hexylaniline (CID 572240) is 3-hexylaniline.
What is the SMILES notation for 3-hexylaniline?
The canonical SMILES for 3-hexylaniline is CCCCCCc1cccc(N)c1.
What is the InChIKey of 3-hexylaniline?
The InChIKey is DNKCZIYEBRERBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-2-3-4-5-7-11-8-6-9-12(13)10-11/h6,8-10H,2-5,7,13H2,1H3.
What are the key properties of 3-hexylaniline?
3-hexylaniline has a molecular weight of 177.29 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylaniline is sourced from PubChem (CID 572240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).