7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol

C13H19NO3 — CID 117346970

IUPAC7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
SMILESCC(CCN)c1ccc2c(c1O)OCCCO2
InChIInChI=1S/C13H19NO3/c1-9(5-6-14)10-3-4-11-13(12(10)15)17-8-2-7-16-11/h3-4,9,15H,2,5-8,14H2,1H3
InChIKeyHQCWLTDVPJMTFC-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.01
Rot. Bonds3

About 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol

7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol (PubChem CID 117346970) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol.

Molecular Properties

Compound Name7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
PubChem CID117346970
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
SMILESCC(CCN)c1ccc2c(c1O)OCCCO2
InChIInChI=1S/C13H19NO3/c1-9(5-6-14)10-3-4-11-13(12(10)15)17-8-2-7-16-11/h3-4,9,15H,2,5-8,14H2,1H3
InChIKeyHQCWLTDVPJMTFC-UHFFFAOYSA-N
XLogP2.01
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol with MolForge

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Related Compounds

6-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-ol
CID 117319949
7-(1-aminoethyl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol
CID 117298696
3-(5-methylsulfonyl-2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-amine
CID 117459764
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117356342
3-[6-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-9-yl]butan-1-amine
CID 117467255
3-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117350255
6-(1-hydroxypropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117321993
5-(4-aminobutan-2-yl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117486416
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 84699487
2-amino-2-(5-hydroxy-2,3-dihydro-1,4-benzodioxin-6-yl)acetic acid
CID 117322810
2-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117343376
5-[(1R)-1-aminoethyl]-1,3-benzodioxol-4-ol
CID 130739560

Frequently Asked Questions

What is the IUPAC name of 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol?
The IUPAC name of 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol (CID 117346970) is 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol.
What is the SMILES notation for 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol?
The canonical SMILES for 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol is CC(CCN)c1ccc2c(c1O)OCCCO2.
What is the InChIKey of 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol?
The InChIKey is HQCWLTDVPJMTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9(5-6-14)10-3-4-11-13(12(10)15)17-8-2-7-16-11/h3-4,9,15H,2,5-8,14H2,1H3.
What are the key properties of 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol?
7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol has a molecular weight of 237.30 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-aminobutan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-6-ol is sourced from PubChem (CID 117346970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).