5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol

C12H16ClNO3 — CID 117397732

IUPAC5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESNCCCCc1c(Cl)c(O)cc2c1OCCO2
InChIInChI=1S/C12H16ClNO3/c13-11-8(3-1-2-4-14)12-10(7-9(11)15)16-5-6-17-12/h7,15H,1-6,14H2
InChIKeyMARWWENLHVAVAV-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.10
Rot. Bonds4

About 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol

5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol (PubChem CID 117397732) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol.

Molecular Properties

Compound Name5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
PubChem CID117397732
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
SMILESNCCCCc1c(Cl)c(O)cc2c1OCCO2
InChIInChI=1S/C12H16ClNO3/c13-11-8(3-1-2-4-14)12-10(7-9(11)15)16-5-6-17-12/h7,15H,1-6,14H2
InChIKeyMARWWENLHVAVAV-UHFFFAOYSA-N
XLogP2.10
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-aminocyclopropyl)methyl]-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117392338
5-(2-aminoethyl)-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117303715
6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117355985
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
CID 117356330
6-chloro-5-(2-piperazin-1-ylethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117481309
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117329952
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84681333
3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117354974
4-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117350963
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol?
The IUPAC name of 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol (CID 117397732) is 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol.
What is the SMILES notation for 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol?
The canonical SMILES for 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol is NCCCCc1c(Cl)c(O)cc2c1OCCO2.
What is the InChIKey of 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol?
The InChIKey is MARWWENLHVAVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c13-11-8(3-1-2-4-14)12-10(7-9(11)15)16-5-6-17-12/h7,15H,1-6,14H2.
What are the key properties of 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol?
5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol has a molecular weight of 257.72 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol is sourced from PubChem (CID 117397732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).