9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde

C13H17NO3 — CID 84698583

IUPAC9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
SMILESCNCCc1ccc(C=O)c2c1OCCCO2
InChIInChI=1S/C13H17NO3/c1-14-6-5-10-3-4-11(9-15)13-12(10)16-7-2-8-17-13/h3-4,9,14H,2,5-8H2,1H3
InChIKeyXTIQFBPBXMDJET-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.42
Rot. Bonds4

About 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde

9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde (PubChem CID 84698583) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde.

Molecular Properties

Compound Name9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
PubChem CID84698583
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
SMILESCNCCc1ccc(C=O)c2c1OCCCO2
InChIInChI=1S/C13H17NO3/c1-14-6-5-10-3-4-11(9-15)13-12(10)16-7-2-8-17-13/h3-4,9,14H,2,5-8H2,1H3
InChIKeyXTIQFBPBXMDJET-UHFFFAOYSA-N
XLogP1.42
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
9-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117344751
8-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 84665244
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
8-methyl-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 105437322
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
N-methyl-2-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117431248
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
3-(8-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117294642
2-(9-chloro-6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 117428025
5-chloro-7-[2-(methylamino)ethyl]-1,3-benzodioxole-4-carbaldehyde
CID 84702805

Frequently Asked Questions

What is the IUPAC name of 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
The IUPAC name of 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde (CID 84698583) is 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde.
What is the SMILES notation for 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
The canonical SMILES for 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde is CNCCc1ccc(C=O)c2c1OCCCO2.
What is the InChIKey of 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
The InChIKey is XTIQFBPBXMDJET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-14-6-5-10-3-4-11(9-15)13-12(10)16-7-2-8-17-13/h3-4,9,14H,2,5-8H2,1H3.
What are the key properties of 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde has a molecular weight of 235.28 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde is sourced from PubChem (CID 84698583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).