3-butoxy-N-octylaniline

C18H31NO — CID 54800685

IUPAC3-butoxy-N-octylaniline
SMILESCCCCCCCCNc1cccc(OCCCC)c1
InChIInChI=1S/C18H31NO/c1-3-5-7-8-9-10-14-19-17-12-11-13-18(16-17)20-15-6-4-2/h11-13,16,19H,3-10,14-15H2,1-2H3
InChIKeyCSOJOKNONBAQEF-UHFFFAOYSA-N
MW277.45 g/mol
LogP5.64
Rot. Bonds12

About 3-butoxy-N-octylaniline

3-butoxy-N-octylaniline (PubChem CID 54800685) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3-butoxy-N-octylaniline.

Molecular Properties

Compound Name3-butoxy-N-octylaniline
PubChem CID54800685
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3-butoxy-N-octylaniline
SMILESCCCCCCCCNc1cccc(OCCCC)c1
InChIInChI=1S/C18H31NO/c1-3-5-7-8-9-10-14-19-17-12-11-13-18(16-17)20-15-6-4-2/h11-13,16,19H,3-10,14-15H2,1-2H3
InChIKeyCSOJOKNONBAQEF-UHFFFAOYSA-N
XLogP5.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-hexyl-3-(3-methylbutoxy)aniline
CID 54800922
3-[2-(dimethylamino)ethoxy]-N-heptylaniline
CID 43720868
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N-hexyl-3-methoxyaniline
CID 15500485
N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine
CID 54806834
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056
3-hexoxy-N-(3-phenylpropyl)aniline
CID 54800266
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
N-butyl-3-(2-ethoxyethoxy)aniline
CID 54801731
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-octylaniline?
The IUPAC name of 3-butoxy-N-octylaniline (CID 54800685) is 3-butoxy-N-octylaniline.
What is the SMILES notation for 3-butoxy-N-octylaniline?
The canonical SMILES for 3-butoxy-N-octylaniline is CCCCCCCCNc1cccc(OCCCC)c1.
What is the InChIKey of 3-butoxy-N-octylaniline?
The InChIKey is CSOJOKNONBAQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-3-5-7-8-9-10-14-19-17-12-11-13-18(16-17)20-15-6-4-2/h11-13,16,19H,3-10,14-15H2,1-2H3.
What are the key properties of 3-butoxy-N-octylaniline?
3-butoxy-N-octylaniline has a molecular weight of 277.45 g/mol, XLogP of 5.64, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-octylaniline is sourced from PubChem (CID 54800685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).