[(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol

C22H31NO — CID 11120930

IUPAC[(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol
SMILESCN(C[C@@H]1C[C@@]1(CO)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31NO/c1-23(21-10-16-7-17(11-21)9-18(8-16)12-21)14-20-13-22(20,15-24)19-5-3-2-4-6-19/h2-6,16-18,20,24H,7-15H2,1H3/t16?,17?,18?,20-,21?,22+/m0/s1
InChIKeyAETYSQAVZQJJIL-GNXLQELYSA-N
MW325.50 g/mol
LogP3.84
Rot. Bonds5

About [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol

[(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol (PubChem CID 11120930) has the molecular formula C22H31NO and a molecular weight of 325.50 g/mol. Its IUPAC name is [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol.

Molecular Properties

Compound Name[(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol
PubChem CID11120930
Molecular FormulaC22H31NO
Molecular Weight325.50 g/mol
Exact Mass325.24
IUPAC Name[(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol
SMILESCN(C[C@@H]1C[C@@]1(CO)c1ccccc1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H31NO/c1-23(21-10-16-7-17(11-21)9-18(8-16)12-21)14-20-13-22(20,15-24)19-5-3-2-4-6-19/h2-6,16-18,20,24H,7-15H2,1H3/t16?,17?,18?,20-,21?,22+/m0/s1
InChIKeyAETYSQAVZQJJIL-GNXLQELYSA-N
XLogP3.84
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol?
The IUPAC name of [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol (CID 11120930) is [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol.
What is the SMILES notation for [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol?
The canonical SMILES for [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol is CN(C[C@@H]1C[C@@]1(CO)c1ccccc1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol?
The InChIKey is AETYSQAVZQJJIL-GNXLQELYSA-N. The full InChI is InChI=1S/C22H31NO/c1-23(21-10-16-7-17(11-21)9-18(8-16)12-21)14-20-13-22(20,15-24)19-5-3-2-4-6-19/h2-6,16-18,20,24H,7-15H2,1H3/t16?,17?,18?,20-,21?,22+/m0/s1.
What are the key properties of [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol?
[(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol has a molecular weight of 325.50 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-[[1-adamantyl(methyl)amino]methyl]-1-phenylcyclopropyl]methanol is sourced from PubChem (CID 11120930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).