N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline

C25H35NO3 — CID 54803003

IUPACN-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline
SMILESCCC(CNc1ccccc1OCC1CCCO1)Oc1ccccc1C(C)CC
InChIInChI=1S/C25H35NO3/c1-4-19(3)22-12-6-8-14-24(22)29-20(5-2)17-26-23-13-7-9-15-25(23)28-18-21-11-10-16-27-21/h6-9,12-15,19-21,26H,4-5,10-11,16-18H2,1-3H3
InChIKeyCSFDGQOUFRVRRC-UHFFFAOYSA-N
MW397.56 g/mol
LogP6.03
Rot. Bonds11

About N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline

N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline (PubChem CID 54803003) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline
PubChem CID54803003
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC NameN-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline
SMILESCCC(CNc1ccccc1OCC1CCCO1)Oc1ccccc1C(C)CC
InChIInChI=1S/C25H35NO3/c1-4-19(3)22-12-6-8-14-24(22)29-20(5-2)17-26-23-13-7-9-15-25(23)28-18-21-11-10-16-27-21/h6-9,12-15,19-21,26H,4-5,10-11,16-18H2,1-3H3
InChIKeyCSFDGQOUFRVRRC-UHFFFAOYSA-N
XLogP6.03
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.56
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-methylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline
CID 54802934
N-[2-(2-butan-2-ylphenoxy)butyl]-2-(2-methylpropoxy)aniline
CID 54799985
N-[2-(2,6-dimethylphenoxy)propyl]-2-(oxolan-2-ylmethoxy)aniline
CID 54802930
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799685
(1S)-1-[2-(oxolan-2-ylmethoxy)phenyl]propan-1-amine
CID 78932149
1-[2-(oxolan-2-ylmethoxy)phenyl]-N-propylpropan-1-amine
CID 43279172
1-[2-(oxolan-2-ylmethoxy)phenyl]propan-1-ol
CID 43503555
2-(2-ethoxyanilino)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54817509
2-(3-butan-2-yloxyanilino)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 54830103
2-(2-methylpropoxy)-N-[2-[(2R)-oxolan-2-yl]ethyl]aniline
CID 164638358
4-[2-(oxolan-2-ylmethoxy)anilino]butan-1-ol
CID 54803377
1-[2-(oxan-2-ylmethoxy)phenyl]-N-propylpropan-1-amine
CID 43591765

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline (CID 54803003) is N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline is CCC(CNc1ccccc1OCC1CCCO1)Oc1ccccc1C(C)CC.
What is the InChIKey of N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline?
The InChIKey is CSFDGQOUFRVRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO3/c1-4-19(3)22-12-6-8-14-24(22)29-20(5-2)17-26-23-13-7-9-15-25(23)28-18-21-11-10-16-27-21/h6-9,12-15,19-21,26H,4-5,10-11,16-18H2,1-3H3.
What are the key properties of N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline?
N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline has a molecular weight of 397.56 g/mol, XLogP of 6.03, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54803003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).