3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline

C29H39N3O3 — CID 172741204

IUPAC3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline
SMILESCCC(CCCCCCCC(Oc1cccc(N)c1)Oc1cccc(N)c1)Oc1cccc(N)c1
InChIInChI=1S/C29H39N3O3/c1-2-25(33-26-15-8-11-22(30)19-26)14-6-4-3-5-7-18-29(34-27-16-9-12-23(31)20-27)35-28-17-10-13-24(32)21-28/h8-13,15-17,19-21,25,29H,2-7,14,18,30-32H2,1H3
InChIKeyJCYANNWACUHZFH-UHFFFAOYSA-N
MW477.65 g/mol
LogP6.81
Rot. Bonds15

About 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline

3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline (PubChem CID 172741204) has the molecular formula C29H39N3O3 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline.

Molecular Properties

Compound Name3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline
PubChem CID172741204
Molecular FormulaC29H39N3O3
Molecular Weight477.65 g/mol
Exact Mass477.30
IUPAC Name3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline
SMILESCCC(CCCCCCCC(Oc1cccc(N)c1)Oc1cccc(N)c1)Oc1cccc(N)c1
InChIInChI=1S/C29H39N3O3/c1-2-25(33-26-15-8-11-22(30)19-26)14-6-4-3-5-7-18-29(34-27-16-9-12-23(31)20-27)35-28-17-10-13-24(32)21-28/h8-13,15-17,19-21,25,29H,2-7,14,18,30-32H2,1H3
InChIKeyJCYANNWACUHZFH-UHFFFAOYSA-N
XLogP6.81
TPSA105.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.65
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3'-(Pentamethylenedioxy)dianiline
CID 316507
3-(Methoxymethoxy)aniline
CID 13483062
3-(Dodecyloxy)aniline
CID 4163742
M-(Octyloxy)aniline
CID 4459298
3-(Decyloxy)aniline
CID 5140627
3-(Nonyloxy)aniline
CID 15937455
3-[4-(3-Aminophenoxy)butoxy]aniline
CID 316508
3-[4-(3-Aminophenoxy)phenoxy]aniline
CID 13906735
3-Methoxy-4-(1-phenoxyethoxy)aniline
CID 203860
3-(Cyclohexyloxy)aniline
CID 17608965
3-[3-(3-Aminophenoxy)propoxy]aniline
CID 316509
3-[2-[2-(3-Aminophenoxy)ethoxy]ethoxy]aniline
CID 2308068

Frequently Asked Questions

What is the IUPAC name of 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline?
The IUPAC name of 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline (CID 172741204) is 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline.
What is the SMILES notation for 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline?
The canonical SMILES for 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline is CCC(CCCCCCCC(Oc1cccc(N)c1)Oc1cccc(N)c1)Oc1cccc(N)c1.
What is the InChIKey of 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline?
The InChIKey is JCYANNWACUHZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3/c1-2-25(33-26-15-8-11-22(30)19-26)14-6-4-3-5-7-18-29(34-27-16-9-12-23(31)20-27)35-28-17-10-13-24(32)21-28/h8-13,15-17,19-21,25,29H,2-7,14,18,30-32H2,1H3.
What are the key properties of 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline?
3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline has a molecular weight of 477.65 g/mol, XLogP of 6.81, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11,11-bis(3-aminophenoxy)undecan-3-yloxy]aniline is sourced from PubChem (CID 172741204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).