2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol

C25H27NO2 — CID 52951853

IUPAC2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol
SMILESOc1ccccc1CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1
InChIInChI=1S/C25H27NO2/c27-23-14-8-7-13-21(23)17-26-22-15-16-24(28-18-22)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,22,24-27H,15-18H2/t22-,24-/m0/s1
InChIKeyJCWIMJQNQNXQKG-UPVQGACJSA-N
MW373.50 g/mol
LogP4.86
Rot. Bonds6

About 2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol

2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol (PubChem CID 52951853) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol
PubChem CID52951853
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol
SMILESOc1ccccc1CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1
InChIInChI=1S/C25H27NO2/c27-23-14-8-7-13-21(23)17-26-22-15-16-24(28-18-22)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,22,24-27H,15-18H2/t22-,24-/m0/s1
InChIKeyJCWIMJQNQNXQKG-UPVQGACJSA-N
XLogP4.86
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol (CID 52951853) is 2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol is Oc1ccccc1CN[C@H]1CC[C@@H](C(c2ccccc2)c2ccccc2)OC1.
What is the InChIKey of 2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol?
The InChIKey is JCWIMJQNQNXQKG-UPVQGACJSA-N. The full InChI is InChI=1S/C25H27NO2/c27-23-14-8-7-13-21(23)17-26-22-15-16-24(28-18-22)25(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,22,24-27H,15-18H2/t22-,24-/m0/s1.
What are the key properties of 2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol?
2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol has a molecular weight of 373.50 g/mol, XLogP of 4.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(3S,6S)-6-benzhydryloxan-3-yl]amino]methyl]phenol is sourced from PubChem (CID 52951853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).