(1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol

C20H29NO — CID 98161321

IUPAC(1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol
SMILESCN(C)C[C@@H](O)C12C[C@@H]3C[C@H](CC(c4ccccc4)(C3)C1)C2
InChIInChI=1S/C20H29NO/c1-21(2)13-18(22)20-11-15-8-16(12-20)10-19(9-15,14-20)17-6-4-3-5-7-17/h3-7,15-16,18,22H,8-14H2,1-2H3/t15-,16-,18-,19?,20?/m1/s1
InChIKeyNIRBDHSDDLHSCH-YYOBMREJSA-N
MW299.46 g/mol
LogP3.45
Rot. Bonds4

About (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol

(1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol (PubChem CID 98161321) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol.

Molecular Properties

Compound Name(1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol
PubChem CID98161321
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name(1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol
SMILESCN(C)C[C@@H](O)C12C[C@@H]3C[C@H](CC(c4ccccc4)(C3)C1)C2
InChIInChI=1S/C20H29NO/c1-21(2)13-18(22)20-11-15-8-16(12-20)10-19(9-15,14-20)17-6-4-3-5-7-17/h3-7,15-16,18,22H,8-14H2,1-2H3/t15-,16-,18-,19?,20?/m1/s1
InChIKeyNIRBDHSDDLHSCH-YYOBMREJSA-N
XLogP3.45
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol?
The IUPAC name of (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol (CID 98161321) is (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol.
What is the SMILES notation for (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol?
The canonical SMILES for (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol is CN(C)C[C@@H](O)C12C[C@@H]3C[C@H](CC(c4ccccc4)(C3)C1)C2.
What is the InChIKey of (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol?
The InChIKey is NIRBDHSDDLHSCH-YYOBMREJSA-N. The full InChI is InChI=1S/C20H29NO/c1-21(2)13-18(22)20-11-15-8-16(12-20)10-19(9-15,14-20)17-6-4-3-5-7-17/h3-7,15-16,18,22H,8-14H2,1-2H3/t15-,16-,18-,19?,20?/m1/s1.
What are the key properties of (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol?
(1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol has a molecular weight of 299.46 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(dimethylamino)-1-[(5R,7R)-3-phenyl-1-adamantyl]ethanol is sourced from PubChem (CID 98161321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).