(2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine

C38H49N — CID 59628805

IUPAC(2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine
SMILESc1cc(C(c2ccc(C3C4CC5CC(C4)CC3C5)cc2)[C@@H]2CCCCN2)ccc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C38H49N/c1-2-12-39-35(3-1)38(29-8-4-27(5-9-29)36-31-15-23-13-24(17-31)18-32(36)16-23)30-10-6-28(7-11-30)37-33-19-25-14-26(21-33)22-34(37)20-25/h4-11,23-26,31-39H,1-3,12-22H2/t23?,24?,25?,26?,31?,32?,33?,34?,35-,36?,37?,38?/m0/s1
InChIKeyOXOORQHWGMEWAN-GVJLQAMNSA-N
MW519.82 g/mol
LogP9.04
Rot. Bonds5

About (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine

(2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine (PubChem CID 59628805) has the molecular formula C38H49N and a molecular weight of 519.82 g/mol. Its IUPAC name is (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name(2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine
PubChem CID59628805
Molecular FormulaC38H49N
Molecular Weight519.82 g/mol
Exact Mass519.39
IUPAC Name(2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine
SMILESc1cc(C(c2ccc(C3C4CC5CC(C4)CC3C5)cc2)[C@@H]2CCCCN2)ccc1C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C38H49N/c1-2-12-39-35(3-1)38(29-8-4-27(5-9-29)36-31-15-23-13-24(17-31)18-32(36)16-23)30-10-6-28(7-11-30)37-33-19-25-14-26(21-33)22-34(37)20-25/h4-11,23-26,31-39H,1-3,12-22H2/t23?,24?,25?,26?,31?,32?,33?,34?,35-,36?,37?,38?/m0/s1
InChIKeyOXOORQHWGMEWAN-GVJLQAMNSA-N
XLogP9.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.82
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-2-[bis[4-(2-adamantyl)phenyl]methyl]pyrrolidine
CID 59628690
(2S)-2-[[4-(2-adamantyl)phenyl]-[4-[1-(3-ethylcyclohexyl)ethyl]phenyl]methyl]pyrrolidine
CID 70820233
(2R)-2-[bis(4-propan-2-ylphenyl)methyl]piperidine
CID 59628791
(2S)-2-[bis(4-tert-butylphenyl)methyl]pyrrolidine
CID 59628644
(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]piperidine
CID 59628977
(2S)-2-[bis[4-[2-(4-methylphenyl)propan-2-yl]phenyl]methyl]pyrrolidine
CID 59629015
(4-fluorophenyl)-piperidin-2-ylmethanamine
CID 116935636
(2S)-2-(4-propan-2-ylphenyl)piperidine;hydrochloride
CID 171194841
(4-bromophenyl)-piperidin-2-ylmethanamine
CID 116935638
(2S)-2-propan-2-ylpiperidine
CID 7022854
2-(1-piperidin-2-ylethyl)piperidine
CID 19900914
4-[phenyl(piperidin-2-yl)methyl]-1,2-dihydropyrazol-3-one
CID 67461659

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine?
The IUPAC name of (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine (CID 59628805) is (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine.
What is the SMILES notation for (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine?
The canonical SMILES for (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine is c1cc(C(c2ccc(C3C4CC5CC(C4)CC3C5)cc2)[C@@H]2CCCCN2)ccc1C1C2CC3CC(C2)CC1C3.
What is the InChIKey of (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine?
The InChIKey is OXOORQHWGMEWAN-GVJLQAMNSA-N. The full InChI is InChI=1S/C38H49N/c1-2-12-39-35(3-1)38(29-8-4-27(5-9-29)36-31-15-23-13-24(17-31)18-32(36)16-23)30-10-6-28(7-11-30)37-33-19-25-14-26(21-33)22-34(37)20-25/h4-11,23-26,31-39H,1-3,12-22H2/t23?,24?,25?,26?,31?,32?,33?,34?,35-,36?,37?,38?/m0/s1.
What are the key properties of (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine?
(2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine has a molecular weight of 519.82 g/mol, XLogP of 9.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis[4-(2-adamantyl)phenyl]methyl]piperidine is sourced from PubChem (CID 59628805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).