2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol

C20H29NO — CID 7462640

IUPAC2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol
SMILESC[C@H](CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1O
InChIInChI=1S/C20H29NO/c1-14(21-13-18-4-2-3-5-19(18)22)9-20-10-15-6-16(11-20)8-17(7-15)12-20/h2-5,14-17,21-22H,6-13H2,1H3/t14-,15?,16?,17?,20?/m1/s1
InChIKeyTYTJEFRFKUJPEU-ZIUDEIKKSA-N
MW299.46 g/mol
LogP4.48
Rot. Bonds5

About 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol

2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol (PubChem CID 7462640) has the molecular formula C20H29NO and a molecular weight of 299.46 g/mol. Its IUPAC name is 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol
PubChem CID7462640
Molecular FormulaC20H29NO
Molecular Weight299.46 g/mol
Exact Mass299.22
IUPAC Name2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol
SMILESC[C@H](CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1O
InChIInChI=1S/C20H29NO/c1-14(21-13-18-4-2-3-5-19(18)22)9-20-10-15-6-16(11-20)8-17(7-15)12-20/h2-5,14-17,21-22H,6-13H2,1H3/t14-,15?,16?,17?,20?/m1/s1
InChIKeyTYTJEFRFKUJPEU-ZIUDEIKKSA-N
XLogP4.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol (CID 7462640) is 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol is C[C@H](CC12CC3CC(CC(C3)C1)C2)NCc1ccccc1O.
What is the InChIKey of 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol?
The InChIKey is TYTJEFRFKUJPEU-ZIUDEIKKSA-N. The full InChI is InChI=1S/C20H29NO/c1-14(21-13-18-4-2-3-5-19(18)22)9-20-10-15-6-16(11-20)8-17(7-15)12-20/h2-5,14-17,21-22H,6-13H2,1H3/t14-,15?,16?,17?,20?/m1/s1.
What are the key properties of 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol?
2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol has a molecular weight of 299.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(2R)-1-(1-adamantyl)propan-2-yl]amino]methyl]phenol is sourced from PubChem (CID 7462640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).