2-butyl-6-octylaniline

C18H31N — CID 154074002

IUPAC2-butyl-6-octylaniline
SMILESCCCCCCCCc1cccc(CCCC)c1N
InChIInChI=1S/C18H31N/c1-3-5-7-8-9-10-13-17-15-11-14-16(18(17)19)12-6-4-2/h11,14-15H,3-10,12-13,19H2,1-2H3
InChIKeyVZRKJOSPDVRHRZ-UHFFFAOYSA-N
MW261.45 g/mol
LogP5.51
Rot. Bonds10

About 2-butyl-6-octylaniline

2-butyl-6-octylaniline (PubChem CID 154074002) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is 2-butyl-6-octylaniline.

Molecular Properties

Compound Name2-butyl-6-octylaniline
PubChem CID154074002
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Name2-butyl-6-octylaniline
SMILESCCCCCCCCc1cccc(CCCC)c1N
InChIInChI=1S/C18H31N/c1-3-5-7-8-9-10-13-17-15-11-14-16(18(17)19)12-6-4-2/h11,14-15H,3-10,12-13,19H2,1-2H3
InChIKeyVZRKJOSPDVRHRZ-UHFFFAOYSA-N
XLogP5.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.51
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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Related Compounds

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1-nonyl-2-pentylbenzene
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1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-octylaniline?
The IUPAC name of 2-butyl-6-octylaniline (CID 154074002) is 2-butyl-6-octylaniline.
What is the SMILES notation for 2-butyl-6-octylaniline?
The canonical SMILES for 2-butyl-6-octylaniline is CCCCCCCCc1cccc(CCCC)c1N.
What is the InChIKey of 2-butyl-6-octylaniline?
The InChIKey is VZRKJOSPDVRHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N/c1-3-5-7-8-9-10-13-17-15-11-14-16(18(17)19)12-6-4-2/h11,14-15H,3-10,12-13,19H2,1-2H3.
What are the key properties of 2-butyl-6-octylaniline?
2-butyl-6-octylaniline has a molecular weight of 261.45 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-octylaniline is sourced from PubChem (CID 154074002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).