4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline

C27H42N2O — CID 171395436

IUPAC4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline
SMILESCCCN(C)c1ccc(CN2CCC(COC3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C27H42N2O/c1-3-10-28(2)26-6-4-20(5-7-26)18-29-11-8-21(9-12-29)19-30-27-24-14-22-13-23(16-24)17-25(27)15-22/h4-7,21-25,27H,3,8-19H2,1-2H3
InChIKeyRFTJDVBANVUTOE-UHFFFAOYSA-N
MW410.65 g/mol
LogP5.59
Rot. Bonds8

About 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline

4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline (PubChem CID 171395436) has the molecular formula C27H42N2O and a molecular weight of 410.65 g/mol. Its IUPAC name is 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline.

Molecular Properties

Compound Name4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline
PubChem CID171395436
Molecular FormulaC27H42N2O
Molecular Weight410.65 g/mol
Exact Mass410.33
IUPAC Name4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline
SMILESCCCN(C)c1ccc(CN2CCC(COC3C4CC5CC(C4)CC3C5)CC2)cc1
InChIInChI=1S/C27H42N2O/c1-3-10-28(2)26-6-4-20(5-7-26)18-29-11-8-21(9-12-29)19-30-27-24-14-22-13-23(16-24)17-25(27)15-22/h4-7,21-25,27H,3,8-19H2,1-2H3
InChIKeyRFTJDVBANVUTOE-UHFFFAOYSA-N
XLogP5.59
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.65
LogP ≤ 55.59
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'}

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Related Compounds

4-[4-[1-Adamantyl(phenyl)methyl]phenyl]morpholine
CID 70691984
7-(4-Methylphenyl)spiro[1,2,4,5,7-tetraoxazocane-3,2'-adamantane]
CID 139204673
4-[2-[4-[6-methyl-1-[4-(2,2,2-trifluoroethyl)phenyl]-2H-pyridin-4-yl]cyclohexyl]oxyethyl]morpholine
CID 176921526
Adamantyloxyphenylpiperidine
CID 129716551
4-(4-Methylphenyl)-2-(2-phenylethyl)morpholine
CID 72737764
2-Adamantyl 3-(1-methyl-2-methylidenequinolin-6-yl)pyrrolidine-1-carboxylate
CID 58171554
N-[2-[4-[4-(3-methoxypropyl)phenyl]piperazin-1-yl]ethyl]-N-methylpropan-1-amine
CID 58658835
(2S,6R)-2,6-dimethyl-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]morpholine
CID 59231045
(2R)-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]-2-propan-2-ylmorpholine
CID 59545731
2,6-Dimethyl-4-[4-[2-(4-methylcyclohexyl)ethyl]phenyl]morpholine
CID 59546341
4-methyl-N-[4-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]oxan-4-yl]phenyl]-N-(4-methylphenyl)aniline
CID 59582745
4-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-methyl-N-[4-(9-methyl-1,2,3,4,4a,9a-hexahydrocarbazol-3-yl)cyclohexyl]cyclohexan-1-amine
CID 68037639

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline?
The IUPAC name of 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline (CID 171395436) is 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline.
What is the SMILES notation for 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline?
The canonical SMILES for 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline is CCCN(C)c1ccc(CN2CCC(COC3C4CC5CC(C4)CC3C5)CC2)cc1.
What is the InChIKey of 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline?
The InChIKey is RFTJDVBANVUTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O/c1-3-10-28(2)26-6-4-20(5-7-26)18-29-11-8-21(9-12-29)19-30-27-24-14-22-13-23(16-24)17-25(27)15-22/h4-7,21-25,27H,3,8-19H2,1-2H3.
What are the key properties of 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline?
4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline has a molecular weight of 410.65 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-adamantyloxymethyl)piperidin-1-yl]methyl]-N-methyl-N-propylaniline is sourced from PubChem (CID 171395436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).