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

C22H29NO3 — CID 54802241

IUPACN-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
SMILESCCCCOc1ccccc1CNc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C22H29NO3/c1-2-3-13-25-22-12-5-4-8-18(22)16-23-19-9-6-10-20(15-19)26-17-21-11-7-14-24-21/h4-6,8-10,12,15,21,23H,2-3,7,11,13-14,16-17H2,1H3
InChIKeyZAENBFSTESEVFO-UHFFFAOYSA-N
MW355.48 g/mol
LogP5.04
Rot. Bonds10

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

N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline (PubChem CID 54802241) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline.

Molecular Properties

Compound NameN-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
PubChem CID54802241
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC NameN-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline
SMILESCCCCOc1ccccc1CNc1cccc(OCC2CCCO2)c1
InChIInChI=1S/C22H29NO3/c1-2-3-13-25-22-12-5-4-8-18(22)16-23-19-9-6-10-20(15-19)26-17-21-11-7-14-24-21/h4-6,8-10,12,15,21,23H,2-3,7,11,13-14,16-17H2,1H3
InChIKeyZAENBFSTESEVFO-UHFFFAOYSA-N
XLogP5.04
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-methoxyphenyl)methyl]-4-(oxolan-2-ylmethoxy)aniline
CID 54799584
4-(oxolan-2-ylmethoxy)-N-[[2-(2-phenylethoxy)phenyl]methyl]aniline
CID 54799580
N-[(2-butoxyphenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46736211
N-(3-heptoxyphenyl)-2-[3-(oxolan-2-ylmethoxy)anilino]acetamide
CID 54828366
3-bromo-4-butoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141903
[4-[[3-(oxolan-2-ylmethoxy)anilino]methyl]phenyl]methanol
CID 110006486
N-[3-(oxolan-2-ylmethoxy)phenyl]-2-propoxybenzamide
CID 17141891
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802200
N-[[3-(2-methylpropoxy)phenyl]methyl]-3-(oxolan-2-ylmethoxy)aniline
CID 54802595
2-[3-(oxolan-2-ylmethoxy)anilino]-N-propylacetamide
CID 54828521
3-bromo-4-hexoxy-N-[3-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 17141909
N-methyl-1-[2-[2-(oxolan-2-ylmethoxy)ethoxy]phenyl]methanamine
CID 55077796

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline?
The IUPAC name of N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline (CID 54802241) is N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline.
What is the SMILES notation for N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline?
The canonical SMILES for N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline is CCCCOc1ccccc1CNc1cccc(OCC2CCCO2)c1.
What is the InChIKey of N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline?
The InChIKey is ZAENBFSTESEVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-2-3-13-25-22-12-5-4-8-18(22)16-23-19-9-6-10-20(15-19)26-17-21-11-7-14-24-21/h4-6,8-10,12,15,21,23H,2-3,7,11,13-14,16-17H2,1H3.
What are the key properties of N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline?
N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline has a molecular weight of 355.48 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxyphenyl)methyl]-3-(oxolan-2-ylmethoxy)aniline is sourced from PubChem (CID 54802241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).