4-octoxy-2-propoxyaniline

C17H29NO2 — CID 63676334

IUPAC4-octoxy-2-propoxyaniline
SMILESCCCCCCCCOc1ccc(N)c(OCCC)c1
InChIInChI=1S/C17H29NO2/c1-3-5-6-7-8-9-13-19-15-10-11-16(18)17(14-15)20-12-4-2/h10-11,14H,3-9,12-13,18H2,1-2H3
InChIKeyWROQNDZIQQUDHV-UHFFFAOYSA-N
MW279.42 g/mol
LogP4.80
Rot. Bonds11

About 4-octoxy-2-propoxyaniline

4-octoxy-2-propoxyaniline (PubChem CID 63676334) has the molecular formula C17H29NO2 and a molecular weight of 279.42 g/mol. Its IUPAC name is 4-octoxy-2-propoxyaniline.

Molecular Properties

Compound Name4-octoxy-2-propoxyaniline
PubChem CID63676334
Molecular FormulaC17H29NO2
Molecular Weight279.42 g/mol
Exact Mass279.22
IUPAC Name4-octoxy-2-propoxyaniline
SMILESCCCCCCCCOc1ccc(N)c(OCCC)c1
InChIInChI=1S/C17H29NO2/c1-3-5-6-7-8-9-13-19-15-10-11-16(18)17(14-15)20-12-4-2/h10-11,14H,3-9,12-13,18H2,1-2H3
InChIKeyWROQNDZIQQUDHV-UHFFFAOYSA-N
XLogP4.80
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.42
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-ethoxy-4-pentoxyaniline
CID 63678215
4-(3-methoxypropoxy)-2-propoxyaniline
CID 63676543
2-ethoxy-4-propoxyaniline
CID 63677806
4-[3-(dimethylamino)propoxy]-2-propoxyaniline
CID 63678219
4-heptoxybenzene-1,2-diamine
CID 54795786
(2-octoxy-4-propoxyphenyl)methanamine
CID 43472093
2-methyl-4-nonoxyaniline
CID 43128997
2-butoxy-4-(2-methylpropoxy)aniline
CID 155920753
4-fluoro-2-octoxyaniline
CID 43128998
1-(chloromethyl)-2-heptoxy-4-propoxybenzene
CID 43472305
2-methoxy-5-octoxyaniline
CID 103201140
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643

Frequently Asked Questions

What is the IUPAC name of 4-octoxy-2-propoxyaniline?
The IUPAC name of 4-octoxy-2-propoxyaniline (CID 63676334) is 4-octoxy-2-propoxyaniline.
What is the SMILES notation for 4-octoxy-2-propoxyaniline?
The canonical SMILES for 4-octoxy-2-propoxyaniline is CCCCCCCCOc1ccc(N)c(OCCC)c1.
What is the InChIKey of 4-octoxy-2-propoxyaniline?
The InChIKey is WROQNDZIQQUDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO2/c1-3-5-6-7-8-9-13-19-15-10-11-16(18)17(14-15)20-12-4-2/h10-11,14H,3-9,12-13,18H2,1-2H3.
What are the key properties of 4-octoxy-2-propoxyaniline?
4-octoxy-2-propoxyaniline has a molecular weight of 279.42 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octoxy-2-propoxyaniline is sourced from PubChem (CID 63676334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).