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

C15H19NO3 — CID 117407478

IUPAC6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
SMILESNCC1(c2ccc(C=O)c3c2OCCCO3)CCC1
InChIInChI=1S/C15H19NO3/c16-10-15(5-1-6-15)12-4-3-11(9-17)13-14(12)19-8-2-7-18-13/h3-4,9H,1-2,5-8,10,16H2
InChIKeyCDVIPKWIGNJPGH-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.04
Rot. Bonds3

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

6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde (PubChem CID 117407478) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde.

Molecular Properties

Compound Name6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
PubChem CID117407478
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde
SMILESNCC1(c2ccc(C=O)c3c2OCCCO3)CCC1
InChIInChI=1S/C15H19NO3/c16-10-15(5-1-6-15)12-4-3-11(9-17)13-14(12)19-8-2-7-18-13/h3-4,9H,1-2,5-8,10,16H2
InChIKeyCDVIPKWIGNJPGH-UHFFFAOYSA-N
XLogP2.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.04
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

[1-(5-fluoro-2,3-dihydro-1,4-benzodioxin-8-yl)cyclobutyl]methanamine
CID 117346634
[1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]cyclobutyl]methanamine
CID 117463419
[1-(5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclobutyl]methanamine
CID 117371101
1-(8-formyl-2,3-dihydro-1,4-benzodioxin-5-yl)cyclobutane-1-carboxylic acid
CID 117409795
2-[1-(aminomethyl)cyclopentyl]-4-fluorobenzaldehyde
CID 117316027
9-(4-aminobutyl)-3,4-dihydro-2H-1,5-benzodioxepine-6-carbaldehyde
CID 117376028
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
6-[1-(aminomethyl)cyclopentyl]-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117376467
[1-(5-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117423233
[1-(5-bromo-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
CID 117497247
8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117496828

Frequently Asked Questions

What is the IUPAC name of 6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde?
The IUPAC name of 6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde (CID 117407478) is 6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde.
What is the SMILES notation for 6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde?
The canonical SMILES for 6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde is NCC1(c2ccc(C=O)c3c2OCCCO3)CCC1.
What is the InChIKey of 6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde?
The InChIKey is CDVIPKWIGNJPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c16-10-15(5-1-6-15)12-4-3-11(9-17)13-14(12)19-8-2-7-18-13/h3-4,9H,1-2,5-8,10,16H2.
What are the key properties of 6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde?
6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde has a molecular weight of 261.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(aminomethyl)cyclobutyl]-3,4-dihydro-2H-1,5-benzodioxepine-9-carbaldehyde is sourced from PubChem (CID 117407478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).