1-benzhydrylazetidine-2-carbaldehyde

C17H17NO — CID 12717145

IUPAC1-benzhydrylazetidine-2-carbaldehyde
SMILESO=CC1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO/c19-13-16-11-12-18(16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,16-17H,11-12H2
InChIKeyDQVVUDMJLNXXOC-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.05
Rot. Bonds4

About 1-benzhydrylazetidine-2-carbaldehyde

1-benzhydrylazetidine-2-carbaldehyde (PubChem CID 12717145) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-benzhydrylazetidine-2-carbaldehyde.

Molecular Properties

Compound Name1-benzhydrylazetidine-2-carbaldehyde
PubChem CID12717145
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-benzhydrylazetidine-2-carbaldehyde
SMILESO=CC1CCN1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17NO/c19-13-16-11-12-18(16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,16-17H,11-12H2
InChIKeyDQVVUDMJLNXXOC-UHFFFAOYSA-N
XLogP3.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(2R)-1-benzhydrylazetidin-2-yl]acetonitrile
CID 94847184
(3aR,7aR)-1-benzhydryl-3,3a,5,6,7,7a-hexahydro-2H-indol-4-one
CID 178143439
(1-benzhydrylazetidin-2-yl)methyl 4-methylbenzenesulfonate
CID 57245873
1-[fluoro(phenyl)methyl]piperidine-4-carbaldehyde
CID 174766208
(1-benzhydrylazetidin-2-yl)methyl 2-cyanoacetate
CID 10018902
1-benzhydrylaziridin-2-ol
CID 22253575
2-(1-benzhydrylazetidin-3-yl)acetaldehyde
CID 58739272
(1-benzhydrylazetidin-2-yl)methanol;4-methylbenzenesulfonic acid
CID 18968776
(2S)-1-phenylpyrrolidine-2-carbaldehyde
CID 173110062
(2R)-1-benzhydryl-2-methylazetidin-3-one
CID 92860345
(3S)-1-(2,2-diphenylethyl)piperidine-3-carbaldehyde
CID 18665738
(2S)-1-phenylpiperidine-2-carbaldehyde
CID 86336366

Frequently Asked Questions

What is the IUPAC name of 1-benzhydrylazetidine-2-carbaldehyde?
The IUPAC name of 1-benzhydrylazetidine-2-carbaldehyde (CID 12717145) is 1-benzhydrylazetidine-2-carbaldehyde.
What is the SMILES notation for 1-benzhydrylazetidine-2-carbaldehyde?
The canonical SMILES for 1-benzhydrylazetidine-2-carbaldehyde is O=CC1CCN1C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydrylazetidine-2-carbaldehyde?
The InChIKey is DQVVUDMJLNXXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c19-13-16-11-12-18(16)17(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,13,16-17H,11-12H2.
What are the key properties of 1-benzhydrylazetidine-2-carbaldehyde?
1-benzhydrylazetidine-2-carbaldehyde has a molecular weight of 251.33 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydrylazetidine-2-carbaldehyde is sourced from PubChem (CID 12717145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).