(2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol

C26H29NO3 — CID 71457986

IUPAC(2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)CC2O)cc1
InChIInChI=1S/C26H29NO3/c1-29-22-14-12-19(13-15-22)17-27-23-18-30-25(16-24(23)28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23-28H,16-18H2,1H3/t23-,24?,25+/m0/s1
InChIKeyKRIXHIHYAWAVJT-QNRWSGHRSA-N
MW403.52 g/mol
LogP4.14
Rot. Bonds7

About (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol

(2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol (PubChem CID 71457986) has the molecular formula C26H29NO3 and a molecular weight of 403.52 g/mol. Its IUPAC name is (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol.

Molecular Properties

Compound Name(2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol
PubChem CID71457986
Molecular FormulaC26H29NO3
Molecular Weight403.52 g/mol
Exact Mass403.21
IUPAC Name(2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol
SMILESCOc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)CC2O)cc1
InChIInChI=1S/C26H29NO3/c1-29-22-14-12-19(13-15-22)17-27-23-18-30-25(16-24(23)28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23-28H,16-18H2,1H3/t23-,24?,25+/m0/s1
InChIKeyKRIXHIHYAWAVJT-QNRWSGHRSA-N
XLogP4.14
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4R,5R)-2-benzhydryl-5-[(4-fluorophenyl)methylamino]oxan-4-ol
CID 11303888
2-benzhydryl-5-[(4-hydroxy-3-methoxyphenyl)methylamino]oxan-4-ol
CID 86302813
(3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine
CID 52951980
2-[bis(4-fluorophenyl)methyl]-5-[(2,5-dimethoxyphenyl)methylamino]oxan-4-ol
CID 86304362
(5R,6S)-6-[(4-methoxyphenyl)methylamino]-2,2-dimethyl-1,3-dioxepan-5-ol
CID 169210448
cis-(1S,2R)-2-[(4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 39345640
cis-(1R,2S)-2-[(4-methoxyphenyl)methylamino]cyclohexan-1-ol
CID 93317511
(2R,6R)-N-[(4-methoxyphenyl)methyl]-2,6-di(propan-2-yl)oxan-4-amine
CID 125432814
trans-(1R,2R)-1-N,2-N-bis[(4-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 11314223
(3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid
CID 71457997
N-[[3-hydroxy-4-[(4-methoxyphenyl)methylamino]oxolan-2-yl]methyl]methanesulfonamide
CID 162789736
N-[(4-methoxyphenyl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103560755

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol?
The IUPAC name of (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol (CID 71457986) is (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol.
What is the SMILES notation for (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol?
The canonical SMILES for (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol is COc1ccc(CN[C@H]2CO[C@@H](C(c3ccccc3)c3ccccc3)CC2O)cc1.
What is the InChIKey of (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol?
The InChIKey is KRIXHIHYAWAVJT-QNRWSGHRSA-N. The full InChI is InChI=1S/C26H29NO3/c1-29-22-14-12-19(13-15-22)17-27-23-18-30-25(16-24(23)28)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,23-28H,16-18H2,1H3/t23-,24?,25+/m0/s1.
What are the key properties of (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol?
(2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol has a molecular weight of 403.52 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol is sourced from PubChem (CID 71457986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).