(3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol

C18H23NO — CID 59658215

IUPAC(3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol
SMILESC[C@H](/N=C1\[C@@H]2CC3C[C@H]1CC(O)(C3)C2)c1ccccc1
InChIInChI=1S/C18H23NO/c1-12(14-5-3-2-4-6-14)19-17-15-7-13-8-16(17)11-18(20,9-13)10-15/h2-6,12-13,15-16,20H,7-11H2,1H3/b19-17-/t12-,13?,15-,16+,18?/m0/s1
InChIKeyBMVRVXNMJGQGEW-HWCXJRKYSA-N
MW269.39 g/mol
LogP3.76
Rot. Bonds2

About (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol

(3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol (PubChem CID 59658215) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol.

Molecular Properties

Compound Name(3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol
PubChem CID59658215
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC Name(3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol
SMILESC[C@H](/N=C1\[C@@H]2CC3C[C@H]1CC(O)(C3)C2)c1ccccc1
InChIInChI=1S/C18H23NO/c1-12(14-5-3-2-4-6-14)19-17-15-7-13-8-16(17)11-18(20,9-13)10-15/h2-6,12-13,15-16,20H,7-11H2,1H3/b19-17-/t12-,13?,15-,16+,18?/m0/s1
InChIKeyBMVRVXNMJGQGEW-HWCXJRKYSA-N
XLogP3.76
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol?
The IUPAC name of (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol (CID 59658215) is (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol.
What is the SMILES notation for (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol?
The canonical SMILES for (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol is C[C@H](/N=C1\[C@@H]2CC3C[C@H]1CC(O)(C3)C2)c1ccccc1.
What is the InChIKey of (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol?
The InChIKey is BMVRVXNMJGQGEW-HWCXJRKYSA-N. The full InChI is InChI=1S/C18H23NO/c1-12(14-5-3-2-4-6-14)19-17-15-7-13-8-16(17)11-18(20,9-13)10-15/h2-6,12-13,15-16,20H,7-11H2,1H3/b19-17-/t12-,13?,15-,16+,18?/m0/s1.
What are the key properties of (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol?
(3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol has a molecular weight of 269.39 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[(1S)-1-phenylethyl]iminoadamantan-1-ol is sourced from PubChem (CID 59658215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).