N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline

C22H29NO3 — CID 54802934

IUPACN-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline
SMILESCCC(CNc1ccccc1OCC1CCCO1)Oc1ccc(C)cc1
InChIInChI=1S/C22H29NO3/c1-3-18(26-19-12-10-17(2)11-13-19)15-23-21-8-4-5-9-22(21)25-16-20-7-6-14-24-20/h4-5,8-13,18,20,23H,3,6-7,14-16H2,1-2H3
InChIKeyVODZXRNUOUBZDR-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.82
Rot. Bonds9

About N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline

N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline (PubChem CID 54802934) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline
PubChem CID54802934
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC NameN-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline
SMILESCCC(CNc1ccccc1OCC1CCCO1)Oc1ccc(C)cc1
InChIInChI=1S/C22H29NO3/c1-3-18(26-19-12-10-17(2)11-13-19)15-23-21-8-4-5-9-22(21)25-16-20-7-6-14-24-20/h4-5,8-13,18,20,23H,3,6-7,14-16H2,1-2H3
InChIKeyVODZXRNUOUBZDR-UHFFFAOYSA-N
XLogP4.82
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 ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline
CID 54803003
N-[2-(2,6-dimethylphenoxy)propyl]-2-(oxolan-2-ylmethoxy)aniline
CID 54802930
4-methyl-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386200
2-(4-methylanilino)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54814177
2-(2-ethoxyanilino)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54817509
(2S)-2-(4-chlorophenoxy)-N-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]propanamide
CID 41386334
2-(3-butan-2-yloxyanilino)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54830103
(1S)-1-[2-(oxolan-2-ylmethoxy)phenyl]propan-1-amine
CID 78932149
4-[2-(oxolan-2-ylmethoxy)anilino]butan-1-ol
CID 54803377
N-(2-ethoxyphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 2590932
2-methoxy-N-[2-[[(2S)-oxolan-2-yl]methoxy]phenyl]benzamide
CID 41386282
2-(4-methoxyphenoxy)-N-[2-[[(2R)-oxolan-2-yl]methoxy]phenyl]acetamide
CID 41386279

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline (CID 54802934) is N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline is CCC(CNc1ccccc1OCC1CCCO1)Oc1ccc(C)cc1.
What is the InChIKey of N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline?
The InChIKey is VODZXRNUOUBZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-3-18(26-19-12-10-17(2)11-13-19)15-23-21-8-4-5-9-22(21)25-16-20-7-6-14-24-20/h4-5,8-13,18,20,23H,3,6-7,14-16H2,1-2H3.
What are the key properties of N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline?
N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline has a molecular weight of 355.48 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54802934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).