9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde

C14H19NO3 — CID 117376028

IUPAC9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
SMILESNCCCCc1ccc(C=O)c2c1OCCCO2
InChIInChI=1S/C14H19NO3/c15-7-2-1-4-11-5-6-12(10-16)14-13(11)17-8-3-9-18-14/h5-6,10H,1-4,7-9,15H2
InChIKeyPOVOEHUTPSXTTM-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.94
Rot. Bonds5

About 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde

9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde (PubChem CID 117376028) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde.

Molecular Properties

Compound Name9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
PubChem CID117376028
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
SMILESNCCCCc1ccc(C=O)c2c1OCCCO2
InChIInChI=1S/C14H19NO3/c15-7-2-1-4-11-5-6-12(10-16)14-13(11)17-8-3-9-18-14/h5-6,10H,1-4,7-9,15H2
InChIKeyPOVOEHUTPSXTTM-UHFFFAOYSA-N
XLogP1.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-[2-(methylamino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 84698583
4-(5-formyl-2,3-dihydro-1,4-benzodioxin-8-yl)butanoic acid
CID 117378445
4-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117483666
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-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)butan-1-amine
CID 117413721
6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117407478
6-(1-aminopropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 117342165
6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
CID 105466347
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356326
3-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)propan-1-amine
CID 117301355
3-(6-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117343355

Frequently Asked Questions

What is the IUPAC name of 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
The IUPAC name of 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde (CID 117376028) is 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde.
What is the SMILES notation for 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
The canonical SMILES for 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde is NCCCCc1ccc(C=O)c2c1OCCCO2.
What is the InChIKey of 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
The InChIKey is POVOEHUTPSXTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c15-7-2-1-4-11-5-6-12(10-16)14-13(11)17-8-3-9-18-14/h5-6,10H,1-4,7-9,15H2.
What are the key properties of 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde?
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde has a molecular weight of 249.31 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde is sourced from PubChem (CID 117376028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).