(2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine

C18H22N2O — CID 124508072

IUPAC(2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine
SMILESCc1ccc([C@H]2OCCC[C@@H]2NCc2ccncc2)cc1
InChIInChI=1S/C18H22N2O/c1-14-4-6-16(7-5-14)18-17(3-2-12-21-18)20-13-15-8-10-19-11-9-15/h4-11,17-18,20H,2-3,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyYPXSQHUOJXMENA-ZWKOTPCHSA-N
MW282.39 g/mol
LogP3.40
Rot. Bonds4

About (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine

(2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine (PubChem CID 124508072) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine
PubChem CID124508072
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name(2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine
SMILESCc1ccc([C@H]2OCCC[C@@H]2NCc2ccncc2)cc1
InChIInChI=1S/C18H22N2O/c1-14-4-6-16(7-5-14)18-17(3-2-12-21-18)20-13-15-8-10-19-11-9-15/h4-11,17-18,20H,2-3,12-13H2,1H3/t17-,18+/m0/s1
InChIKeyYPXSQHUOJXMENA-ZWKOTPCHSA-N
XLogP3.40
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine?
The IUPAC name of (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine (CID 124508072) is (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine.
What is the SMILES notation for (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine?
The canonical SMILES for (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine is Cc1ccc([C@H]2OCCC[C@@H]2NCc2ccncc2)cc1.
What is the InChIKey of (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine?
The InChIKey is YPXSQHUOJXMENA-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H22N2O/c1-14-4-6-16(7-5-14)18-17(3-2-12-21-18)20-13-15-8-10-19-11-9-15/h4-11,17-18,20H,2-3,12-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine?
(2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine has a molecular weight of 282.39 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine is sourced from PubChem (CID 124508072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).