2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline

C29H30N2O2 — CID 69081227

IUPAC2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline
SMILESCCC(Cc1cccc(Oc2ccccc2N)c1)Cc1cccc(Oc2ccccc2N)c1
InChIInChI=1S/C29H30N2O2/c1-2-21(17-22-9-7-11-24(19-22)32-28-15-5-3-13-26(28)30)18-23-10-8-12-25(20-23)33-29-16-6-4-14-27(29)31/h3-16,19-21H,2,17-18,30-31H2,1H3
InChIKeyUWTBNFYFAOTZRD-UHFFFAOYSA-N
MW438.57 g/mol
LogP7.25
Rot. Bonds9

About 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline

2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline (PubChem CID 69081227) has the molecular formula C29H30N2O2 and a molecular weight of 438.57 g/mol. Its IUPAC name is 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline.

Molecular Properties

Compound Name2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline
PubChem CID69081227
Molecular FormulaC29H30N2O2
Molecular Weight438.57 g/mol
Exact Mass438.23
IUPAC Name2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline
SMILESCCC(Cc1cccc(Oc2ccccc2N)c1)Cc1cccc(Oc2ccccc2N)c1
InChIInChI=1S/C29H30N2O2/c1-2-21(17-22-9-7-11-24(19-22)32-28-15-5-3-13-26(28)30)18-23-10-8-12-25(20-23)33-29-16-6-4-14-27(29)31/h3-16,19-21H,2,17-18,30-31H2,1H3
InChIKeyUWTBNFYFAOTZRD-UHFFFAOYSA-N
XLogP7.25
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.57
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-chlorophenoxy)phenyl]butan-2-amine
CID 63941363
2-[4-[3-(2-aminophenoxy)phenoxy]phenoxy]aniline
CID 22338470
1-[3-(2-methoxyphenoxy)phenyl]propan-2-amine
CID 63943521
2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]-2,3,3,4,4,4-hexafluorobutyl]phenoxy]aniline
CID 87683846
1-(2-methylbutyl)-3-phenoxybenzene
CID 54097168
1-[3-(2,5-difluorophenoxy)phenyl]butan-2-amine
CID 63944119
N,N-dimethyl-1-[3-(2-methylphenoxy)phenyl]propan-2-amine
CID 150548466
1-[3-(5-fluoro-2-methylphenoxy)phenyl]butan-2-amine
CID 102990384
1-[3-(3-ethylphenoxy)phenyl]propan-2-amine
CID 63942734
N,N-dimethyl-1-(3-naphthalen-1-yloxyphenyl)propan-2-amine;hydrochloride
CID 175007063
1-[3-(2,5-dimethylphenoxy)phenyl]butan-2-amine
CID 63941760
1-[3-(2-aminophenoxy)phenyl]ethanone
CID 154186967

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline?
The IUPAC name of 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline (CID 69081227) is 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline.
What is the SMILES notation for 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline?
The canonical SMILES for 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline is CCC(Cc1cccc(Oc2ccccc2N)c1)Cc1cccc(Oc2ccccc2N)c1.
What is the InChIKey of 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline?
The InChIKey is UWTBNFYFAOTZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2/c1-2-21(17-22-9-7-11-24(19-22)32-28-15-5-3-13-26(28)30)18-23-10-8-12-25(20-23)33-29-16-6-4-14-27(29)31/h3-16,19-21H,2,17-18,30-31H2,1H3.
What are the key properties of 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline?
2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline has a molecular weight of 438.57 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[3-(2-aminophenoxy)phenyl]methyl]butyl]phenoxy]aniline is sourced from PubChem (CID 69081227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).