trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine

C20H22N2O2 — CID 22856085

IUPACtrans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@H](OCc2ccc(-c3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C20H22N2O2/c21-16-4-3-5-17(12-16)23-13-14-8-10-15(11-9-14)20-22-18-6-1-2-7-19(18)24-20/h1-2,6-11,16-17H,3-5,12-13,21H2/t16-,17-/m0/s1
InChIKeyMQHMTRJKZOYJOF-IRXDYDNUSA-N
MW322.41 g/mol
LogP4.28
Rot. Bonds4

About trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine

trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine (PubChem CID 22856085) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine
PubChem CID22856085
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Nametrans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine
SMILESN[C@H]1CCC[C@H](OCc2ccc(-c3nc4ccccc4o3)cc2)C1
InChIInChI=1S/C20H22N2O2/c21-16-4-3-5-17(12-16)23-13-14-8-10-15(11-9-14)20-22-18-6-1-2-7-19(18)24-20/h1-2,6-11,16-17H,3-5,12-13,21H2/t16-,17-/m0/s1
InChIKeyMQHMTRJKZOYJOF-IRXDYDNUSA-N
XLogP4.28
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine?
The IUPAC name of trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine (CID 22856085) is trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine.
What is the SMILES notation for trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine?
The canonical SMILES for trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine is N[C@H]1CCC[C@H](OCc2ccc(-c3nc4ccccc4o3)cc2)C1.
What is the InChIKey of trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine?
The InChIKey is MQHMTRJKZOYJOF-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H22N2O2/c21-16-4-3-5-17(12-16)23-13-14-8-10-15(11-9-14)20-22-18-6-1-2-7-19(18)24-20/h1-2,6-11,16-17H,3-5,12-13,21H2/t16-,17-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine?
trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine has a molecular weight of 322.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[4-(1,3-benzoxazol-2-yl)phenyl]methoxy]cyclohexan-1-amine is sourced from PubChem (CID 22856085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).