(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine

C23H36N2 — CID 51427600

IUPAC(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCN(CC)c1ccc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1
InChIInChI=1S/C23H36N2/c1-5-25(6-2)20-9-7-18(8-10-20)14-24-23-13-19-11-21(3,16-23)15-22(4,12-19)17-23/h7-10,19,24H,5-6,11-17H2,1-4H3/t19?,21-,22+,23?
InChIKeyCJMXVXYMYBVBPL-UUVJWNOVSA-N
MW340.56 g/mol
LogP5.37
Rot. Bonds6

About (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine

(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 51427600) has the molecular formula C23H36N2 and a molecular weight of 340.56 g/mol. Its IUPAC name is (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine
PubChem CID51427600
Molecular FormulaC23H36N2
Molecular Weight340.56 g/mol
Exact Mass340.29
IUPAC Name(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine
SMILESCCN(CC)c1ccc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1
InChIInChI=1S/C23H36N2/c1-5-25(6-2)20-9-7-18(8-10-20)14-24-23-13-19-11-21(3,16-23)15-22(4,12-19)17-23/h7-10,19,24H,5-6,11-17H2,1-4H3/t19?,21-,22+,23?
InChIKeyCJMXVXYMYBVBPL-UUVJWNOVSA-N
XLogP5.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.56
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine (CID 51427600) is (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine is CCN(CC)c1ccc(CNC23CC4C[C@@](C)(C2)C[C@](C)(C4)C3)cc1.
What is the InChIKey of (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is CJMXVXYMYBVBPL-UUVJWNOVSA-N. The full InChI is InChI=1S/C23H36N2/c1-5-25(6-2)20-9-7-18(8-10-20)14-24-23-13-19-11-21(3,16-23)15-22(4,12-19)17-23/h7-10,19,24H,5-6,11-17H2,1-4H3/t19?,21-,22+,23?.
What are the key properties of (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine?
(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 340.56 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 51427600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).