(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine

C24H25NO3 — CID 171238967

IUPAC(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1)C1CCOCC1
InChIInChI=1S/C24H25NO3/c25-24(18-13-15-26-16-14-18)19-11-12-22(27-20-7-3-1-4-8-20)23(17-19)28-21-9-5-2-6-10-21/h1-12,17-18,24H,13-16,25H2/t24-/m0/s1
InChIKeyHPDHLUGHEWWGBF-DEOSSOPVSA-N
MW375.47 g/mol
LogP5.70
Rot. Bonds6

About (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine

(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine (PubChem CID 171238967) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine.

Molecular Properties

Compound Name(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine
PubChem CID171238967
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine
SMILESN[C@H](c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1)C1CCOCC1
InChIInChI=1S/C24H25NO3/c25-24(18-13-15-26-16-14-18)19-11-12-22(27-20-7-3-1-4-8-20)23(17-19)28-21-9-5-2-6-10-21/h1-12,17-18,24H,13-16,25H2/t24-/m0/s1
InChIKeyHPDHLUGHEWWGBF-DEOSSOPVSA-N
XLogP5.70
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-cyclopentyl-(3,4-diphenoxyphenyl)methanamine
CID 171217975
oxan-4-yl-(4-phenoxyphenyl)methanamine
CID 62906011
(R)-naphthalen-2-yl(oxan-4-yl)methanamine
CID 171246771
1-[(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methyl]piperazine
CID 171272748
(R)-naphthalen-2-yl(oxan-4-yl)methanamine;hydrochloride
CID 171246772
(S)-(4-methoxy-3-methylphenyl)-(oxan-4-yl)methanamine
CID 171244198
(3-fluoro-4-methoxyphenyl)-(oxan-4-yl)methanamine
CID 62906702
(S)-9H-fluoren-2-yl(oxan-4-yl)methanamine
CID 171244179
(R)-(3-iodophenyl)-(oxan-4-yl)methanamine
CID 131503127
(S)-(4-ethoxy-3-methoxyphenyl)-(oxan-4-yl)methanamine;hydrochloride
CID 171243693
(3,4-dimethoxyphenyl)-(oxolan-3-yl)methanamine
CID 61271784
(1R)-1-(3,4-diphenoxyphenyl)-2-fluoroethanamine
CID 171217937

Frequently Asked Questions

What is the IUPAC name of (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine?
The IUPAC name of (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine (CID 171238967) is (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine.
What is the SMILES notation for (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine?
The canonical SMILES for (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine is N[C@H](c1ccc(Oc2ccccc2)c(Oc2ccccc2)c1)C1CCOCC1.
What is the InChIKey of (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine?
The InChIKey is HPDHLUGHEWWGBF-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25NO3/c25-24(18-13-15-26-16-14-18)19-11-12-22(27-20-7-3-1-4-8-20)23(17-19)28-21-9-5-2-6-10-21/h1-12,17-18,24H,13-16,25H2/t24-/m0/s1.
What are the key properties of (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine?
(S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine has a molecular weight of 375.47 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-(3,4-diphenoxyphenyl)-(oxan-4-yl)methanamine is sourced from PubChem (CID 171238967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).