4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline

C22H38N2O — CID 166564880

IUPAC4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline
SMILESCN(COC(C)(C)C)c1ccc(CN2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H38N2O/c1-21(2,3)19-12-14-24(15-13-19)16-18-8-10-20(11-9-18)23(7)17-25-22(4,5)6/h8-11,19H,12-17H2,1-7H3
InChIKeyVYLIBXKXDAECGT-UHFFFAOYSA-N
MW346.56 g/mol
LogP5.15
Rot. Bonds5

About 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline

4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline (PubChem CID 166564880) has the molecular formula C22H38N2O and a molecular weight of 346.56 g/mol. Its IUPAC name is 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline.

Molecular Properties

Compound Name4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline
PubChem CID166564880
Molecular FormulaC22H38N2O
Molecular Weight346.56 g/mol
Exact Mass346.30
IUPAC Name4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline
SMILESCN(COC(C)(C)C)c1ccc(CN2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C22H38N2O/c1-21(2,3)19-12-14-24(15-13-19)16-18-8-10-20(11-9-18)23(7)17-25-22(4,5)6/h8-11,19H,12-17H2,1-7H3
InChIKeyVYLIBXKXDAECGT-UHFFFAOYSA-N
XLogP5.15
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-1-[(4-methylsulfonylphenyl)methyl]piperidine
CID 58974928
3-[4-[(4-tert-butylpiperidin-1-yl)methyl]phenyl]prop-2-yn-1-amine
CID 62091793
4-[(4-tert-butylpiperidin-1-yl)methyl]-2,6-dichloroaniline
CID 82841493
4-tert-butyl-1-[(3-tert-butylphenyl)methyl]piperidine
CID 153484507
(3R)-1-[[4-(dimethylamino)phenyl]methyl]pyrrolidin-3-ol
CID 103881907
N-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 166564864
5-[(4-tert-butylpiperidin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 62084010
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
4-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]-N,N-dimethylaniline
CID 54793610
4-tert-butyl-1-[[4-[(2S)-1,1,1-trifluoro-3-methylsulfonylpropan-2-yl]phenyl]methyl]piperidine
CID 161262735
5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103998331
N-tert-butyl-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]carbamate
CID 86740910

Frequently Asked Questions

What is the IUPAC name of 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline?
The IUPAC name of 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline (CID 166564880) is 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline.
What is the SMILES notation for 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline?
The canonical SMILES for 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline is CN(COC(C)(C)C)c1ccc(CN2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline?
The InChIKey is VYLIBXKXDAECGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O/c1-21(2,3)19-12-14-24(15-13-19)16-18-8-10-20(11-9-18)23(7)17-25-22(4,5)6/h8-11,19H,12-17H2,1-7H3.
What are the key properties of 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline?
4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline has a molecular weight of 346.56 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-tert-butylpiperidin-1-yl)methyl]-N-methyl-N-[(2-methylpropan-2-yl)oxymethyl]aniline is sourced from PubChem (CID 166564880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).