N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline

C22H29NO3 — CID 54802595

IUPACN-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline
SMILESCC(C)COc1cccc(CNc2cccc(OCC3CCCO3)c2)c1
InChIInChI=1S/C22H29NO3/c1-17(2)15-25-20-8-3-6-18(12-20)14-23-19-7-4-9-21(13-19)26-16-22-10-5-11-24-22/h3-4,6-9,12-13,17,22-23H,5,10-11,14-16H2,1-2H3
InChIKeyQZBKRHIXGXHVNP-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.89
Rot. Bonds9

About N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline

N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline (PubChem CID 54802595) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline
PubChem CID54802595
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC NameN-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline
SMILESCC(C)COc1cccc(CNc2cccc(OCC3CCCO3)c2)c1
InChIInChI=1S/C22H29NO3/c1-17(2)15-25-20-8-3-6-18(12-20)14-23-19-7-4-9-21(13-19)26-16-22-10-5-11-24-22/h3-4,6-9,12-13,17,22-23H,5,10-11,14-16H2,1-2H3
InChIKeyQZBKRHIXGXHVNP-UHFFFAOYSA-N
XLogP4.89
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 ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[3-(oxolan-2-ylmethoxy)anilino]methyl]phenyl]methanol
CID 110006486
2-[3-(2-methylpropoxy)anilino]-N-[4-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54823634
N-[[3-(oxolan-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43278533
3-methoxy-N-[[3-(2-methylpropoxy)phenyl]methyl]aniline
CID 39386919
N-[(3-methylphenyl)methyl]-1-[3-(oxolan-2-ylmethoxy)phenyl]methanamine
CID 54804154
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-phenylmethoxyaniline
CID 54801649
3-(2-methylpropoxy)-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17140356
3-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)propyl]aniline
CID 46736356
N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802241
N-[(3-cyclopentyl-1,2,4-oxadiazol-5-yl)methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 126790892
[3-(oxolan-2-ylmethoxy)phenyl]methanol
CID 43199011
N-[3-(3-methylbutoxy)phenyl]-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828556

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline (CID 54802595) is N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline is CC(C)COc1cccc(CNc2cccc(OCC3CCCO3)c2)c1.
What is the InChIKey of N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline?
The InChIKey is QZBKRHIXGXHVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-17(2)15-25-20-8-3-6-18(12-20)14-23-19-7-4-9-21(13-19)26-16-22-10-5-11-24-22/h3-4,6-9,12-13,17,22-23H,5,10-11,14-16H2,1-2H3.
What are the key properties of N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline?
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline has a molecular weight of 355.48 g/mol, XLogP of 4.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54802595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).