N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline

C26H31NO2 — CID 54800197

IUPACN-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
SMILESCc1ccc(C(C)C)c(OCCNc2ccc(OCCc3ccccc3)cc2)c1
InChIInChI=1S/C26H31NO2/c1-20(2)25-14-9-21(3)19-26(25)29-18-16-27-23-10-12-24(13-11-23)28-17-15-22-7-5-4-6-8-22/h4-14,19-20,27H,15-18H2,1-3H3
InChIKeyDYSAPGBIVYRQAP-UHFFFAOYSA-N
MW389.54 g/mol
LogP6.23
Rot. Bonds10

About N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline

N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline (PubChem CID 54800197) has the molecular formula C26H31NO2 and a molecular weight of 389.54 g/mol. Its IUPAC name is N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline.

Molecular Properties

Compound NameN-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
PubChem CID54800197
Molecular FormulaC26H31NO2
Molecular Weight389.54 g/mol
Exact Mass389.24
IUPAC NameN-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
SMILESCc1ccc(C(C)C)c(OCCNc2ccc(OCCc3ccccc3)cc2)c1
InChIInChI=1S/C26H31NO2/c1-20(2)25-14-9-21(3)19-26(25)29-18-16-27-23-10-12-24(13-11-23)28-17-15-22-7-5-4-6-8-22/h4-14,19-20,27H,15-18H2,1-3H3
InChIKeyDYSAPGBIVYRQAP-UHFFFAOYSA-N
XLogP6.23
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 ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,5-dimethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
CID 54800205
4-(2-ethoxyethoxy)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline
CID 54801159
N-[2-(2,5-dimethylphenoxy)ethyl]-3-(2-phenylethoxy)aniline
CID 54802531
N-[2-(4-ethylphenoxy)ethyl]-4-(2-phenylethoxy)aniline
CID 54800211
3,5-dichloro-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]aniline
CID 54796892
N-[2-(2-methylphenoxy)ethyl]-4-(3-phenylpropoxy)aniline
CID 54801188
4-methyl-N-[[4-(2-phenylethoxy)phenyl]methyl]aniline
CID 54797347
N-[2-(2-propan-2-ylphenoxy)ethyl]aniline
CID 54796175
4-methyl-N-[2-(4-methylphenoxy)ethyl]aniline
CID 4072797
N-[2-(2,5-dimethylphenoxy)propyl]-3-(2-phenylethoxy)aniline
CID 54802599
1-methyl-4-(2-phenylethoxy)benzene;dihydrochloride
CID 174678575
3-[4-(2-phenylethoxy)anilino]propan-1-ol
CID 143523886

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline?
The IUPAC name of N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline (CID 54800197) is N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline.
What is the SMILES notation for N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline?
The canonical SMILES for N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline is Cc1ccc(C(C)C)c(OCCNc2ccc(OCCc3ccccc3)cc2)c1.
What is the InChIKey of N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline?
The InChIKey is DYSAPGBIVYRQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2/c1-20(2)25-14-9-21(3)19-26(25)29-18-16-27-23-10-12-24(13-11-23)28-17-15-22-7-5-4-6-8-22/h4-14,19-20,27H,15-18H2,1-3H3.
What are the key properties of N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline?
N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline has a molecular weight of 389.54 g/mol, XLogP of 6.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-4-(2-phenylethoxy)aniline is sourced from PubChem (CID 54800197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).