1-benzylazepane-3-carbaldehyde

C14H19NO — CID 83910081

IUPAC1-benzylazepane-3-carbaldehyde
SMILESO=CC1CCCCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO/c16-12-14-8-4-5-9-15(11-14)10-13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11H2
InChIKeyMXSGIUNIVFCPHW-UHFFFAOYSA-N
MW217.31 g/mol
LogP2.49
Rot. Bonds3

About 1-benzylazepane-3-carbaldehyde

1-benzylazepane-3-carbaldehyde (PubChem CID 83910081) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is 1-benzylazepane-3-carbaldehyde.

Molecular Properties

Compound Name1-benzylazepane-3-carbaldehyde
PubChem CID83910081
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name1-benzylazepane-3-carbaldehyde
SMILESO=CC1CCCCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO/c16-12-14-8-4-5-9-15(11-14)10-13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11H2
InChIKeyMXSGIUNIVFCPHW-UHFFFAOYSA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 52.49
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

(3R)-1-benzylpiperidine-3-carbaldehyde
CID 86316318
(3S)-1-benzylpyrrolidine-3-carbaldehyde;ethyl formate
CID 142014962
(3S)-1-(2,2-diphenylethyl)piperidine-3-carbaldehyde
CID 18665738
(3R)-1-benzylazepan-3-ol
CID 124585423
1-[(2-bromophenyl)methyl]piperidine-3-carbaldehyde
CID 62662381
1-[(2-methylphenyl)methyl]piperidine-3-carbaldehyde
CID 62654379
1-[(4-pyrazol-1-ylphenyl)methyl]piperidine-3-carbaldehyde
CID 62660628
9-benzyl-1,4-dioxa-9-azaspiro[4.7]dodecane-7-carbaldehyde
CID 89024276
3-[(3-formylpiperidin-1-yl)methyl]benzamide
CID 62656741
1-[(2-chlorophenyl)methyl]pyrrolidine-3-carbaldehyde
CID 102548694
(1-benzylazepan-3-yl)methanamine
CID 15718476
1-(pyrimidin-2-ylmethyl)piperidine-3-carbaldehyde
CID 62698844

Frequently Asked Questions

What is the IUPAC name of 1-benzylazepane-3-carbaldehyde?
The IUPAC name of 1-benzylazepane-3-carbaldehyde (CID 83910081) is 1-benzylazepane-3-carbaldehyde.
What is the SMILES notation for 1-benzylazepane-3-carbaldehyde?
The canonical SMILES for 1-benzylazepane-3-carbaldehyde is O=CC1CCCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzylazepane-3-carbaldehyde?
The InChIKey is MXSGIUNIVFCPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO/c16-12-14-8-4-5-9-15(11-14)10-13-6-2-1-3-7-13/h1-3,6-7,12,14H,4-5,8-11H2.
What are the key properties of 1-benzylazepane-3-carbaldehyde?
1-benzylazepane-3-carbaldehyde has a molecular weight of 217.31 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylazepane-3-carbaldehyde is sourced from PubChem (CID 83910081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).