4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline

C22H29NO3 — CID 54799699

IUPAC4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline
SMILESCC(C)c1ccc(OCCNc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C22H29NO3/c1-17(2)18-5-9-20(10-6-18)25-15-13-23-19-7-11-21(12-8-19)26-16-22-4-3-14-24-22/h5-12,17,22-23H,3-4,13-16H2,1-2H3
InChIKeyIDYRUNORFXVREE-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.86
Rot. Bonds9

About 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline

4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline (PubChem CID 54799699) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline.

Molecular Properties

Compound Name4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline
PubChem CID54799699
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline
SMILESCC(C)c1ccc(OCCNc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C22H29NO3/c1-17(2)18-5-9-20(10-6-18)25-15-13-23-19-7-11-21(12-8-19)26-16-22-4-3-14-24-22/h5-12,17,22-23H,3-4,13-16H2,1-2H3
InChIKeyIDYRUNORFXVREE-UHFFFAOYSA-N
XLogP4.86
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799632
N-[2-(oxolan-2-yl)ethyl]-4-propan-2-ylaniline
CID 63182100
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799685
N-[2-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799558
(1S)-1-[4-(oxolan-2-ylmethoxy)phenyl]ethanol
CID 63364123
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
N-methyl-4-(oxolan-2-ylmethoxy)aniline
CID 54803460
2-[(7-propan-2-ylnaphthalen-2-yl)oxymethyl]oxolane
CID 90144658
3-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)propyl]aniline
CID 46736356
N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799559
N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 46736285
N-[3-(4-methylphenoxy)propyl]-4-propan-2-ylaniline
CID 82096139

Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline?
The IUPAC name of 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline (CID 54799699) is 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline.
What is the SMILES notation for 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline?
The canonical SMILES for 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline is CC(C)c1ccc(OCCNc2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline?
The InChIKey is IDYRUNORFXVREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17(2)18-5-9-20(10-6-18)25-15-13-23-19-7-11-21(12-8-19)26-16-22-4-3-14-24-22/h5-12,17,22-23H,3-4,13-16H2,1-2H3.
What are the key properties of 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline?
4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline has a molecular weight of 355.48 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline is sourced from PubChem (CID 54799699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).