3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline

C23H33NO2 — CID 126671348

IUPAC3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline
SMILESCC(C)[C@H](C)Nc1cccc(Oc2ccc(COCC(C)(C)C)cc2)c1
InChIInChI=1S/C23H33NO2/c1-17(2)18(3)24-20-8-7-9-22(14-20)26-21-12-10-19(11-13-21)15-25-16-23(4,5)6/h7-14,17-18,24H,15-16H2,1-6H3/t18-/m0/s1
InChIKeyHXGYYJIHHLVRRM-SFHVURJKSA-N
MW355.52 g/mol
LogP6.50
Rot. Bonds8

About 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline

3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline (PubChem CID 126671348) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline
PubChem CID126671348
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline
SMILESCC(C)[C@H](C)Nc1cccc(Oc2ccc(COCC(C)(C)C)cc2)c1
InChIInChI=1S/C23H33NO2/c1-17(2)18(3)24-20-8-7-9-22(14-20)26-21-12-10-19(11-13-21)15-25-16-23(4,5)6/h7-14,17-18,24H,15-16H2,1-6H3/t18-/m0/s1
InChIKeyHXGYYJIHHLVRRM-SFHVURJKSA-N
XLogP6.50
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.52
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-methylaniline
CID 134583052
3-methyl-1-[[4-[3-(propan-2-ylamino)phenoxy]phenyl]methoxy]butan-2-one
CID 126654781
N-(3-methylbutan-2-yl)-4-phenoxyaniline
CID 43111618
3-[2-(dimethylamino)ethoxy]-N-(3-methylbutan-2-yl)aniline
CID 43720877
2-methyl-1-[3-(4-propan-2-ylphenoxy)anilino]propan-1-ol
CID 129035187
3-ethyl-N-(3-methylbutan-2-yl)aniline
CID 43196057
3-(aminomethyl)-N-(3-methylbutan-2-yl)aniline
CID 126999262
N-[(2S)-3,3-dimethylbutan-2-yl]-3-methoxyaniline
CID 143680816
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
1-(2,2-dimethylpropoxymethyl)-3-methylbenzene
CID 91703784
3-methoxy-N-[(2S,3S)-3-methylpentan-2-yl]aniline
CID 28548125
N,N-dimethyl-2-(3-phenoxyanilino)propanamide
CID 60671864

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline?
The IUPAC name of 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline (CID 126671348) is 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline.
What is the SMILES notation for 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline?
The canonical SMILES for 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline is CC(C)[C@H](C)Nc1cccc(Oc2ccc(COCC(C)(C)C)cc2)c1.
What is the InChIKey of 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline?
The InChIKey is HXGYYJIHHLVRRM-SFHVURJKSA-N. The full InChI is InChI=1S/C23H33NO2/c1-17(2)18(3)24-20-8-7-9-22(14-20)26-21-12-10-19(11-13-21)15-25-16-23(4,5)6/h7-14,17-18,24H,15-16H2,1-6H3/t18-/m0/s1.
What are the key properties of 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline?
3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline has a molecular weight of 355.52 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropoxymethyl)phenoxy]-N-[(2S)-3-methylbutan-2-yl]aniline is sourced from PubChem (CID 126671348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).