N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline

C26H31NO2 — CID 54801863

IUPACN-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline
SMILESCc1cccc(C)c1OC(C)CNc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C26H31NO2/c1-20-10-7-11-21(2)26(20)29-22(3)19-27-24-15-8-16-25(18-24)28-17-9-14-23-12-5-4-6-13-23/h4-8,10-13,15-16,18,22,27H,9,14,17,19H2,1-3H3
InChIKeyVBCRFOHSAQGVSZ-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.19
Rot. Bonds10

About N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline

N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline (PubChem CID 54801863) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline.

Molecular Properties

Compound NameN-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline
PubChem CID54801863
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC NameN-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline
SMILESCc1cccc(C)c1OC(C)CNc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C26H31NO2/c1-20-10-7-11-21(2)26(20)29-22(3)19-27-24-15-8-16-25(18-24)28-17-9-14-23-12-5-4-6-13-23/h4-8,10-13,15-16,18,22,27H,9,14,17,19H2,1-3H3
InChIKeyVBCRFOHSAQGVSZ-UHFFFAOYSA-N
XLogP6.19
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.54
LogP ≤ 56.19
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-(2-phenoxyethoxy)aniline
CID 54800741
N-[2-(2-methoxyphenoxy)propyl]-3-(3-phenylpropoxy)aniline
CID 54801861
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803104
N-[2-(2-methylphenoxy)butyl]-3-(3-phenylpropoxy)aniline
CID 54801839
N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-phenylethoxy)aniline
CID 54802599
3-(3-methylbutoxy)-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800540
N-[2-(4-chloro-3-methylphenoxy)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801896
3-ethoxy-N-[2-(2-methylphenoxy)propyl]aniline
CID 54800925
N-[2-(4-methoxyphenyl)ethyl]-3-(3-phenylpropoxy)aniline
CID 54801882
N-[2-(4-methoxyphenoxy)propyl]-3-phenylmethoxyaniline
CID 54801327
3-butoxy-N-[2-(4-methoxyphenoxy)propyl]aniline
CID 46736300
2-[3-(3-phenylpropoxy)anilino]-N-(2-propan-2-yloxyphenyl)acetamide
CID 54827333

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline?
The IUPAC name of N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline (CID 54801863) is N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline.
What is the SMILES notation for N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline?
The canonical SMILES for N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline is Cc1cccc(C)c1OC(C)CNc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline?
The InChIKey is VBCRFOHSAQGVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-20-10-7-11-21(2)26(20)29-22(3)19-27-24-15-8-16-25(18-24)28-17-9-14-23-12-5-4-6-13-23/h4-8,10-13,15-16,18,22,27H,9,14,17,19H2,1-3H3.
What are the key properties of N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline?
N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline has a molecular weight of 389.54 g/mol, XLogP of 6.19, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylphenoxy)propyl]-3-(3-phenylpropoxy)aniline is sourced from PubChem (CID 54801863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).