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

C23H31NO3 — CID 54799685

IUPACN-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESCCC(C)c1ccccc1OCCNc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H31NO3/c1-3-18(2)22-8-4-5-9-23(22)26-16-14-24-19-10-12-20(13-11-19)27-17-21-7-6-15-25-21/h4-5,8-13,18,21,24H,3,6-7,14-17H2,1-2H3
InChIKeyNGQHESROMAWQBB-UHFFFAOYSA-N
MW369.51 g/mol
LogP5.25
Rot. Bonds10

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

N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline (PubChem CID 54799685) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
PubChem CID54799685
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC NameN-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
SMILESCCC(C)c1ccccc1OCCNc1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C23H31NO3/c1-3-18(2)22-8-4-5-9-23(22)26-16-14-24-19-10-12-20(13-11-19)27-17-21-7-6-15-25-21/h4-5,8-13,18,21,24H,3,6-7,14-17H2,1-2H3
InChIKeyNGQHESROMAWQBB-UHFFFAOYSA-N
XLogP5.25
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.51
LogP ≤ 55.25
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-(2-tert-butylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799558
4-(oxolan-2-ylmethoxy)-N-[2-(4-propan-2-ylphenoxy)ethyl]aniline
CID 54799699
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(2-methylpropoxy)aniline
CID 54799143
4-butan-2-yloxy-N-[2-(2-butan-2-ylphenoxy)ethyl]aniline
CID 54802814
N-[2-(3-methylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799632
N-[2-(2-butan-2-ylphenoxy)butyl]-2-(oxolan-2-ylmethoxy)aniline
CID 54803003
N-[(2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799584
(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
4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
CID 54799580
N-(cyclopropylmethyl)-4-(oxolan-2-ylmethoxy)aniline
CID 54799656

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline (CID 54799685) is N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline is CCC(C)c1ccccc1OCCNc1ccc(OCC2CCCO2)cc1.
What is the InChIKey of N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
The InChIKey is NGQHESROMAWQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO3/c1-3-18(2)22-8-4-5-9-23(22)26-16-14-24-19-10-12-20(13-11-19)27-17-21-7-6-15-25-21/h4-5,8-13,18,21,24H,3,6-7,14-17H2,1-2H3.
What are the key properties of N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline?
N-[2-(2-butan-2-ylphenoxy)ethyl]-4-(oxolan-2-ylmethoxy)aniline has a molecular weight of 369.51 g/mol, XLogP of 5.25, 10 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)ethyl]-4-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54799685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).