(1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol

C19H23NO6 — CID 102478590

IUPAC(1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol
SMILESOC1[C@@H](O)[C@H](O)C(NCc2cccc(Oc3ccccc3)c2)[C@H](O)[C@H]1O
InChIInChI=1S/C19H23NO6/c21-15-14(16(22)18(24)19(25)17(15)23)20-10-11-5-4-8-13(9-11)26-12-6-2-1-3-7-12/h1-9,14-25H,10H2/t14?,15-,16+,17+,18-,19?
InChIKeyCIIYVJRIKUNNRA-JQGYHEGWSA-N
MW361.39 g/mol
LogP-0.24
Rot. Bonds5

About (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol

(1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol (PubChem CID 102478590) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name(1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol
PubChem CID102478590
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol
SMILESOC1[C@@H](O)[C@H](O)C(NCc2cccc(Oc3ccccc3)c2)[C@H](O)[C@H]1O
InChIInChI=1S/C19H23NO6/c21-15-14(16(22)18(24)19(25)17(15)23)20-10-11-5-4-8-13(9-11)26-12-6-2-1-3-7-12/h1-9,14-25H,10H2/t14?,15-,16+,17+,18-,19?
InChIKeyCIIYVJRIKUNNRA-JQGYHEGWSA-N
XLogP-0.24
TPSA122.41 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.39
LogP ≤ 5-0.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol with MolForge

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Related Compounds

(1R,2S)-1-[(3-phenoxyphenyl)methylamino]-2,3-dihydro-1H-inden-2-ol
CID 52806530
CID 163958367
CID 163958367
2-phenoxy-N-[(3-phenoxyphenyl)methyl]ethanamine
CID 70077436
4-[3-[(cyclopropylamino)methyl]phenoxy]aniline
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1-phenoxy-3-[2-(3-phenoxyphenyl)ethyl]benzene
CID 3046200
1-[[4-(aminomethyl)phenyl]methyl]-3-[(3-phenoxyphenyl)methyl]urea
CID 68878464
dideuterio-(3-phenoxyphenyl)methanol
CID 12604006
4-[[3-(3-phenylpropoxy)phenyl]methylamino]cyclohexan-1-ol
CID 119128369
(3-phenoxyphenyl)methylphosphane
CID 70930904
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
(2R)-2-[(3-phenoxyphenyl)methylamino]butan-1-ol
CID 28723157
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol?
The IUPAC name of (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol (CID 102478590) is (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol.
What is the SMILES notation for (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol?
The canonical SMILES for (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol is OC1[C@@H](O)[C@H](O)C(NCc2cccc(Oc3ccccc3)c2)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol?
The InChIKey is CIIYVJRIKUNNRA-JQGYHEGWSA-N. The full InChI is InChI=1S/C19H23NO6/c21-15-14(16(22)18(24)19(25)17(15)23)20-10-11-5-4-8-13(9-11)26-12-6-2-1-3-7-12/h1-9,14-25H,10H2/t14?,15-,16+,17+,18-,19?.
What are the key properties of (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol?
(1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol has a molecular weight of 361.39 g/mol, XLogP of -0.24, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-6-[(3-phenoxyphenyl)methylamino]cyclohexane-1,2,3,4,5-pentol is sourced from PubChem (CID 102478590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).