1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol

C39H49N3O2 — CID 158144824

IUPAC1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol
SMILESCC1(C)CN(C(c2ccccc2)c2ccccc2)C1.CC1(O)CN(C(c2ccccc2)c2ccccc2)C1.CC1(O)CNC1
InChIInChI=1S/C18H21N.C17H19NO.C4H9NO/c1-18(2)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-17(19)12-18(13-17)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-4(6)2-5-3-4/h3-12,17H,13-14H2,1-2H3;2-11,16,19H,12-13H2,1H3;5-6H,2-3H2,1H3
InChIKeyFUJPFTFLHTUURN-UHFFFAOYSA-N
MW591.84 g/mol
LogP6.30
Rot. Bonds6

About 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol

1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol (PubChem CID 158144824) has the molecular formula C39H49N3O2 and a molecular weight of 591.84 g/mol. Its IUPAC name is 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol
PubChem CID158144824
Molecular FormulaC39H49N3O2
Molecular Weight591.84 g/mol
Exact Mass591.38
IUPAC Name1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol
SMILESCC1(C)CN(C(c2ccccc2)c2ccccc2)C1.CC1(O)CN(C(c2ccccc2)c2ccccc2)C1.CC1(O)CNC1
InChIInChI=1S/C18H21N.C17H19NO.C4H9NO/c1-18(2)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-17(19)12-18(13-17)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-4(6)2-5-3-4/h3-12,17H,13-14H2,1-2H3;2-11,16,19H,12-13H2,1H3;5-6H,2-3H2,1H3
InChIKeyFUJPFTFLHTUURN-UHFFFAOYSA-N
XLogP6.30
TPSA58.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.84
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol?
The IUPAC name of 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol (CID 158144824) is 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol.
What is the SMILES notation for 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol?
The canonical SMILES for 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol is CC1(C)CN(C(c2ccccc2)c2ccccc2)C1.CC1(O)CN(C(c2ccccc2)c2ccccc2)C1.CC1(O)CNC1.
What is the InChIKey of 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol?
The InChIKey is FUJPFTFLHTUURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N.C17H19NO.C4H9NO/c1-18(2)13-19(14-18)17(15-9-5-3-6-10-15)16-11-7-4-8-12-16;1-17(19)12-18(13-17)16(14-8-4-2-5-9-14)15-10-6-3-7-11-15;1-4(6)2-5-3-4/h3-12,17H,13-14H2,1-2H3;2-11,16,19H,12-13H2,1H3;5-6H,2-3H2,1H3.
What are the key properties of 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol?
1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol has a molecular weight of 591.84 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3,3-dimethylazetidine;1-benzhydryl-3-methylazetidin-3-ol;3-methylazetidin-3-ol is sourced from PubChem (CID 158144824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).