2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline

C20H27NO2 — CID 54800051

IUPAC2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
SMILESCCCOc1cccc(CNc2ccccc2OCC(C)C)c1
InChIInChI=1S/C20H27NO2/c1-4-12-22-18-9-7-8-17(13-18)14-21-19-10-5-6-11-20(19)23-15-16(2)3/h5-11,13,16,21H,4,12,14-15H2,1-3H3
InChIKeyYOFKCQMMJKWOQV-UHFFFAOYSA-N
MW313.44 g/mol
LogP5.12
Rot. Bonds9

About 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline

2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline (PubChem CID 54800051) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
PubChem CID54800051
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Name2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
SMILESCCCOc1cccc(CNc2ccccc2OCC(C)C)c1
InChIInChI=1S/C20H27NO2/c1-4-12-22-18-9-7-8-17(13-18)14-21-19-10-5-6-11-20(19)23-15-16(2)3/h5-11,13,16,21H,4,12,14-15H2,1-3H3
InChIKeyYOFKCQMMJKWOQV-UHFFFAOYSA-N
XLogP5.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-butoxyphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 54800030
2-(2-methylpropoxy)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800021
N-[[3-(2-methylpropoxy)phenyl]methyl]-2-(3-phenylpropoxy)aniline
CID 54801331
2-butoxy-N-[(3-butoxyphenyl)methyl]aniline
CID 54801697
2-(3-phenylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline
CID 54801278
2-fluoro-N-[(3-propoxyphenyl)methyl]aniline
CID 39360348
[2-[(3-propoxyphenyl)methylamino]phenyl]methanol
CID 61017001
3-[(2-propoxyanilino)methyl]phenol
CID 43682286
2-(2-methylpropoxy)-N-(pyridin-3-ylmethyl)aniline
CID 54864920
3-fluoro-2-methyl-N-[(3-propoxyphenyl)methyl]aniline
CID 63454865
N-[(3-butoxyphenyl)methyl]-2-methylaniline
CID 39369088
2-ethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54798124

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline?
The IUPAC name of 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline (CID 54800051) is 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline?
The canonical SMILES for 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline is CCCOc1cccc(CNc2ccccc2OCC(C)C)c1.
What is the InChIKey of 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline?
The InChIKey is YOFKCQMMJKWOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO2/c1-4-12-22-18-9-7-8-17(13-18)14-21-19-10-5-6-11-20(19)23-15-16(2)3/h5-11,13,16,21H,4,12,14-15H2,1-3H3.
What are the key properties of 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline?
2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline has a molecular weight of 313.44 g/mol, XLogP of 5.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropoxy)-N-[(3-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 54800051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).