(2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol

C24H33NO3 — CID 7076902

IUPAC(2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol
SMILESCOc1ccc(CNC[C@@H](CO)[C@]2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO3/c1-23(2)18-24(13-14-28-23,20-7-5-4-6-8-20)21(17-26)16-25-15-19-9-11-22(27-3)12-10-19/h4-12,21,25-26H,13-18H2,1-3H3/t21-,24+/m0/s1
InChIKeyCCDWOMZQBDQMTJ-XUZZJYLKSA-N
MW383.53 g/mol
LogP3.92
Rot. Bonds8

About (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol

(2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol (PubChem CID 7076902) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol
PubChem CID7076902
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name(2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol
SMILESCOc1ccc(CNC[C@@H](CO)[C@]2(c3ccccc3)CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H33NO3/c1-23(2)18-24(13-14-28-23,20-7-5-4-6-8-20)21(17-26)16-25-15-19-9-11-22(27-3)12-10-19/h4-12,21,25-26H,13-18H2,1-3H3/t21-,24+/m0/s1
InChIKeyCCDWOMZQBDQMTJ-XUZZJYLKSA-N
XLogP3.92
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol with MolForge

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Related Compounds

(2R)-2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol
CID 7076904
4-[[[(2R)-2-[(4R)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]amino]methyl]phenol
CID 1101232
benzyl-[(2R)-2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-3-hydroxypropyl]azanium
CID 6962379
4-[2-[(4-methoxyphenyl)methylamino]ethyl]-2,2-dimethyloxan-4-ol
CID 3105290
2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 42507169
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029
2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]ethyl-[(1R)-1-(4-methoxyphenyl)ethyl]azanium
CID 6984897
[(2S)-2-[(4S)-4-benzyl-2,2-dimethyloxan-4-yl]-3-hydroxypropyl]-[(3,4-dimethoxyphenyl)methyl]azanium
CID 7374760
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245
2-[(2R,4R)-2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]ethanamine
CID 7077557
[2-(4-methoxyphenyl)oxetan-2-yl]methanol
CID 117258820
(1S,2R)-2-[[(4-methoxyphenyl)methylamino]methyl]-1-phenylpentan-1-ol
CID 11301457

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol?
The IUPAC name of (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol (CID 7076902) is (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol.
What is the SMILES notation for (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol?
The canonical SMILES for (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol is COc1ccc(CNC[C@@H](CO)[C@]2(c3ccccc3)CCOC(C)(C)C2)cc1.
What is the InChIKey of (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol?
The InChIKey is CCDWOMZQBDQMTJ-XUZZJYLKSA-N. The full InChI is InChI=1S/C24H33NO3/c1-23(2)18-24(13-14-28-23,20-7-5-4-6-8-20)21(17-26)16-25-15-19-9-11-22(27-3)12-10-19/h4-12,21,25-26H,13-18H2,1-3H3/t21-,24+/m0/s1.
What are the key properties of (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol?
(2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol has a molecular weight of 383.53 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4S)-2,2-dimethyl-4-phenyloxan-4-yl]-3-[(4-methoxyphenyl)methylamino]propan-1-ol is sourced from PubChem (CID 7076902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).