N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline

C26H31NO2 — CID 54801839

IUPACN-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline
SMILESCCC(CNc1cccc(OCCCc2ccccc2)c1)Oc1ccccc1C
InChIInChI=1S/C26H31NO2/c1-3-24(29-26-17-8-7-11-21(26)2)20-27-23-15-9-16-25(19-23)28-18-10-14-22-12-5-4-6-13-22/h4-9,11-13,15-17,19,24,27H,3,10,14,18,20H2,1-2H3
InChIKeyUDNJEKMVSDJTKS-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.28
Rot. Bonds11

About N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline

N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline (PubChem CID 54801839) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline
PubChem CID54801839
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC NameN-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline
SMILESCCC(CNc1cccc(OCCCc2ccccc2)c1)Oc1ccccc1C
InChIInChI=1S/C26H31NO2/c1-3-24(29-26-17-8-7-11-21(26)2)20-27-23-15-9-16-25(19-23)28-18-10-14-22-12-5-4-6-13-22/h4-9,11-13,15-17,19,24,27H,3,10,14,18,20H2,1-2H3
InChIKeyUDNJEKMVSDJTKS-UHFFFAOYSA-N
XLogP6.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801863
N-[2-(2-methoxyphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801861
3-(2-ethoxyethoxy)-N-(2-phenoxybutyl)aniline
CID 54802089
N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-phenylethoxy)aniline
CID 54802599
3-hexoxy-N-(3-phenylpropyl)aniline
CID 54800266
3-ethoxy-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800925
3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800540
3-chloro-4-methyl-N-[2-(2-methylphenoxy)butyl]aniline
CID 54797627
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801896
3-butan-2-yloxy-N-(3-phenylpropyl)aniline
CID 54802732
2-[3-(3-phenylpropoxy)anilino]-N-(2-propan-2-yloxyphenyl)acetamide
CID 54827333
N-[2-(4-methoxyphenyl)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801882

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline?
The IUPAC name of N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline (CID 54801839) is N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline is CCC(CNc1cccc(OCCCc2ccccc2)c1)Oc1ccccc1C.
What is the InChIKey of N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline?
The InChIKey is UDNJEKMVSDJTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-3-24(29-26-17-8-7-11-21(26)2)20-27-23-15-9-16-25(19-23)28-18-10-14-22-12-5-4-6-13-22/h4-9,11-13,15-17,19,24,27H,3,10,14,18,20H2,1-2H3.
What are the key properties of N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline?
N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline has a molecular weight of 389.54 g/mol, XLogP of 6.28, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).