2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde

C12H15NO3 — CID 115222892

IUPAC2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
SMILESO=CCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H15NO3/c14-5-4-13-9-10-2-3-11-12(8-10)16-7-1-6-15-11/h2-3,5,8,13H,1,4,6-7,9H2
InChIKeyKBVMQRFFFZSGNS-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.14
Rot. Bonds4

About 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde (PubChem CID 115222892) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
PubChem CID115222892
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde
SMILESO=CCNCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C12H15NO3/c14-5-4-13-9-10-2-3-11-12(8-10)16-7-1-6-15-11/h2-3,5,8,13H,1,4,6-7,9H2
InChIKeyKBVMQRFFFZSGNS-UHFFFAOYSA-N
XLogP1.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.14
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

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
1-(4-bromophenyl)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870879
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N-methylacetamide
CID 60869546
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-2-methylsulfonylpropan-1-amine
CID 79563477
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(2,2-dimethyl-3H-1-benzofuran-5-yl)methanamine
CID 119122037
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)ethanesulfonamide
CID 110780565

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde?
The IUPAC name of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde (CID 115222892) is 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde.
What is the SMILES notation for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde?
The canonical SMILES for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde is O=CCNCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde?
The InChIKey is KBVMQRFFFZSGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-5-4-13-9-10-2-3-11-12(8-10)16-7-1-6-15-11/h2-3,5,8,13H,1,4,6-7,9H2.
What are the key properties of 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde?
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde has a molecular weight of 221.26 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)acetaldehyde is sourced from PubChem (CID 115222892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).