N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline

C22H29NO4 — CID 54799559

IUPACN-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESCCOCCOc1ccc(CNc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C22H29NO4/c1-2-24-14-15-26-20-9-5-18(6-10-20)16-23-19-7-11-21(12-8-19)27-17-22-4-3-13-25-22/h5-12,22-23H,2-4,13-17H2,1H3
InChIKeyYIHKPKOCROKNOT-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.27
Rot. Bonds11

About N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline

N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline (PubChem CID 54799559) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline
PubChem CID54799559
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC NameN-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESCCOCCOc1ccc(CNc2ccc(OCC3CCCO3)cc2)cc1
InChIInChI=1S/C22H29NO4/c1-2-24-14-15-26-20-9-5-18(6-10-20)16-23-19-7-11-21(12-8-19)27-17-22-4-3-13-25-22/h5-12,22-23H,2-4,13-17H2,1H3
InChIKeyYIHKPKOCROKNOT-UHFFFAOYSA-N
XLogP4.27
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(2-ethoxyethoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17112691
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanamine
CID 43214097
N-[(3,5-dichlorophenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 46736285
N-[(4-butoxyphenyl)methyl]-4-(2-ethoxyethoxy)aniline
CID 54801022
2-ethoxy-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 131944561
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopentanamine
CID 54798939
N-methyl-4-(oxolan-2-ylmethoxy)aniline
CID 54803460
4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline
CID 54799699
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]ethanesulfonamide
CID 47070193
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]butan-1-amine
CID 54797389
(2S)-2-[[4-(2-ethoxyethoxy)phenoxy]methyl]oxirane
CID 11075490

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline (CID 54799559) is N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline is CCOCCOc1ccc(CNc2ccc(OCC3CCCO3)cc2)cc1.
What is the InChIKey of N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline?
The InChIKey is YIHKPKOCROKNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4/c1-2-24-14-15-26-20-9-5-18(6-10-20)16-23-19-7-11-21(12-8-19)27-17-22-4-3-13-25-22/h5-12,22-23H,2-4,13-17H2,1H3.
What are the key properties of N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline?
N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline has a molecular weight of 371.48 g/mol, XLogP of 4.27, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethoxyethoxy)phenyl]methyl]-4-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54799559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).