(2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine

C22H27NO — CID 10829621

IUPAC(2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine
SMILESC=C[C@@H]1OC(C)(C)CC[C@@H]1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO/c1-4-20-19(15-16-22(2,3)24-20)23-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,19-21,23H,1,15-16H2,2-3H3/t19-,20-/m0/s1
InChIKeySIRWWVKOEGXAEZ-PMACEKPBSA-N
MW321.46 g/mol
LogP4.88
Rot. Bonds5

About (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine

(2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine (PubChem CID 10829621) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine.

Molecular Properties

Compound Name(2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine
PubChem CID10829621
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine
SMILESC=C[C@@H]1OC(C)(C)CC[C@@H]1NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27NO/c1-4-20-19(15-16-22(2,3)24-20)23-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,19-21,23H,1,15-16H2,2-3H3/t19-,20-/m0/s1
InChIKeySIRWWVKOEGXAEZ-PMACEKPBSA-N
XLogP4.88
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine?
The IUPAC name of (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine (CID 10829621) is (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine.
What is the SMILES notation for (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine?
The canonical SMILES for (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine is C=C[C@@H]1OC(C)(C)CC[C@@H]1NC(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine?
The InChIKey is SIRWWVKOEGXAEZ-PMACEKPBSA-N. The full InChI is InChI=1S/C22H27NO/c1-4-20-19(15-16-22(2,3)24-20)23-21(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,19-21,23H,1,15-16H2,2-3H3/t19-,20-/m0/s1.
What are the key properties of (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine?
(2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine has a molecular weight of 321.46 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-benzhydryl-2-ethenyl-6,6-dimethyloxan-3-amine is sourced from PubChem (CID 10829621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).