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

C22H31NO2 — CID 54800105

IUPACN-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline
SMILESCC(C)CCOc1ccccc1CNc1ccccc1OCC(C)C
InChIInChI=1S/C22H31NO2/c1-17(2)13-14-24-21-11-7-5-9-19(21)15-23-20-10-6-8-12-22(20)25-16-18(3)4/h5-12,17-18,23H,13-16H2,1-4H3
InChIKeyPWYODTNVMLXXMV-UHFFFAOYSA-N
MW341.50 g/mol
LogP5.76
Rot. Bonds10

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

N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline (PubChem CID 54800105) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline.

Molecular Properties

Compound NameN-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline
PubChem CID54800105
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC NameN-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline
SMILESCC(C)CCOc1ccccc1CNc1ccccc1OCC(C)C
InChIInChI=1S/C22H31NO2/c1-17(2)13-14-24-21-11-7-5-9-19(21)15-23-20-10-6-8-12-22(20)25-16-18(3)4/h5-12,17-18,23H,13-16H2,1-4H3
InChIKeyPWYODTNVMLXXMV-UHFFFAOYSA-N
XLogP5.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-ethylphenyl)methyl]-2-(2-methylpropoxy)aniline
CID 63453225
2,4-dichloro-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 54795837
5-chloro-2-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39432274
2-methoxy-5-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39422604
1-(bromomethyl)-2-(3-methylbutoxy)benzene
CID 43141565
N-[[2-(2-methylpropoxy)phenyl]methyl]pyridin-2-amine
CID 133271435
2-(2-methylpropoxy)-N-(pyridin-2-ylmethyl)aniline
CID 54864900
2-butoxy-N-[[2-(2-methoxyethoxy)phenyl]methyl]aniline
CID 54801593
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(2-methylpropoxy)aniline
CID 79579422
3-(3-methylbutoxy)-N-[[2-(2-phenoxyethoxy)phenyl]methyl]aniline
CID 54800929
(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759025
2,4,6-trimethyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39418717

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline?
The IUPAC name of N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline (CID 54800105) is N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline.
What is the SMILES notation for N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline?
The canonical SMILES for N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline is CC(C)CCOc1ccccc1CNc1ccccc1OCC(C)C.
What is the InChIKey of N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline?
The InChIKey is PWYODTNVMLXXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO2/c1-17(2)13-14-24-21-11-7-5-9-19(21)15-23-20-10-6-8-12-22(20)25-16-18(3)4/h5-12,17-18,23H,13-16H2,1-4H3.
What are the key properties of N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline?
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline has a molecular weight of 341.50 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline is sourced from PubChem (CID 54800105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).