(3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine

C26H29NO2 — CID 52951980

IUPAC(3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine
SMILESCOc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIInChI=1S/C26H29NO2/c1-28-24-15-12-20(13-16-24)18-27-23-14-17-25(29-19-23)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,15-16,23,25-27H,14,17-19H2,1H3/t23-,25-/m0/s1
InChIKeyIVJJWTNIJPGFIV-ZCYQVOJMSA-N
MW387.52 g/mol
LogP5.16
Rot. Bonds7

About (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine

(3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine (PubChem CID 52951980) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine.

Molecular Properties

Compound Name(3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine
PubChem CID52951980
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name(3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine
SMILESCOc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIInChI=1S/C26H29NO2/c1-28-24-15-12-20(13-16-24)18-27-23-14-17-25(29-19-23)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,15-16,23,25-27H,14,17-19H2,1H3/t23-,25-/m0/s1
InChIKeyIVJJWTNIJPGFIV-ZCYQVOJMSA-N
XLogP5.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile
CID 10022796
(2R,5S)-2-benzhydryl-5-[(4-methoxyphenyl)methylamino]oxan-4-ol
CID 71457986
N-[(4-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 62702803
(3R,6R)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]piperidin-3-amine;oxalic acid
CID 71457997
(2R,6R)-N-[(4-methoxyphenyl)methyl]-2,6-di(propan-2-yl)oxan-4-amine
CID 125432814
N-[(4-methoxyphenyl)methyl]oxolan-3-amine
CID 63332037
N-[(4-methoxyphenyl)methyl]oxan-3-amine
CID 63360174
N-[(4-methoxyphenyl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103560755
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
(2R,4S)-2-benzhydryl-N-[(4-fluorophenyl)methyl]oxan-4-amine
CID 66631634
N-[(6S)-6-benzhydryloxan-3-yl]-2-(4-fluorophenyl)acetamide
CID 69177779
4-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexan-1-amine
CID 782105

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine?
The IUPAC name of (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine (CID 52951980) is (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine.
What is the SMILES notation for (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine?
The canonical SMILES for (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine is COc1ccc(CN[C@H]2CC[C@@H](C(c3ccccc3)c3ccccc3)OC2)cc1.
What is the InChIKey of (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine?
The InChIKey is IVJJWTNIJPGFIV-ZCYQVOJMSA-N. The full InChI is InChI=1S/C26H29NO2/c1-28-24-15-12-20(13-16-24)18-27-23-14-17-25(29-19-23)26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,15-16,23,25-27H,14,17-19H2,1H3/t23-,25-/m0/s1.
What are the key properties of (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine?
(3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine has a molecular weight of 387.52 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-benzhydryl-N-[(4-methoxyphenyl)methyl]oxan-3-amine is sourced from PubChem (CID 52951980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).