4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile

C26H26N2O — CID 10022796

IUPAC4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIInChI=1S/C26H26N2O/c27-17-20-11-13-21(14-12-20)18-28-24-15-16-25(29-19-24)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24-26,28H,15-16,18-19H2/t24-,25-/m1/s1
InChIKeyHBTXMEWTLQYGBO-JWQCQUIFSA-N
MW382.51 g/mol
LogP5.03
Rot. Bonds6

About 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile

4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile (PubChem CID 10022796) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile
PubChem CID10022796
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1
InChIInChI=1S/C26H26N2O/c27-17-20-11-13-21(14-12-20)18-28-24-15-16-25(29-19-24)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24-26,28H,15-16,18-19H2/t24-,25-/m1/s1
InChIKeyHBTXMEWTLQYGBO-JWQCQUIFSA-N
XLogP5.03
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile (CID 10022796) is 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile is N#Cc1ccc(CN[C@@H]2CC[C@H](C(c3ccccc3)c3ccccc3)OC2)cc1.
What is the InChIKey of 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile?
The InChIKey is HBTXMEWTLQYGBO-JWQCQUIFSA-N. The full InChI is InChI=1S/C26H26N2O/c27-17-20-11-13-21(14-12-20)18-28-24-15-16-25(29-19-24)26(22-7-3-1-4-8-22)23-9-5-2-6-10-23/h1-14,24-26,28H,15-16,18-19H2/t24-,25-/m1/s1.
What are the key properties of 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile?
4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile has a molecular weight of 382.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(3R,6R)-6-benzhydryloxan-3-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 10022796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).