(1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol

C20H22N2O3 — CID 22856077

IUPAC(1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol
SMILESN[C@@H]1CCC[C@H](OCc2ccc(-c3nc4ccccc4o3)cc2)[C@H]1O
InChIInChI=1S/C20H22N2O3/c21-15-4-3-7-18(19(15)23)24-12-13-8-10-14(11-9-13)20-22-16-5-1-2-6-17(16)25-20/h1-2,5-6,8-11,15,18-19,23H,3-4,7,12,21H2/t15-,18+,19+/m1/s1
InChIKeyKPAVLBHGLRGDNQ-MNEFBYGVSA-N
MW338.41 g/mol
LogP3.25
Rot. Bonds4

About (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol

(1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol (PubChem CID 22856077) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol
PubChem CID22856077
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name(1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol
SMILESN[C@@H]1CCC[C@H](OCc2ccc(-c3nc4ccccc4o3)cc2)[C@H]1O
InChIInChI=1S/C20H22N2O3/c21-15-4-3-7-18(19(15)23)24-12-13-8-10-14(11-9-13)20-22-16-5-1-2-6-17(16)25-20/h1-2,5-6,8-11,15,18-19,23H,3-4,7,12,21H2/t15-,18+,19+/m1/s1
InChIKeyKPAVLBHGLRGDNQ-MNEFBYGVSA-N
XLogP3.25
TPSA81.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol?
The IUPAC name of (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol (CID 22856077) is (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol.
What is the SMILES notation for (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol?
The canonical SMILES for (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol is N[C@@H]1CCC[C@H](OCc2ccc(-c3nc4ccccc4o3)cc2)[C@H]1O.
What is the InChIKey of (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol?
The InChIKey is KPAVLBHGLRGDNQ-MNEFBYGVSA-N. The full InChI is InChI=1S/C20H22N2O3/c21-15-4-3-7-18(19(15)23)24-12-13-8-10-14(11-9-13)20-22-16-5-1-2-6-17(16)25-20/h1-2,5-6,8-11,15,18-19,23H,3-4,7,12,21H2/t15-,18+,19+/m1/s1.
What are the key properties of (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol?
(1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol has a molecular weight of 338.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S)-2-amino-6-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-ol is sourced from PubChem (CID 22856077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).