5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol

C14H20ClNO3 — CID 81422475

IUPAC5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
SMILESCC(O)CC(CN)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H20ClNO3/c1-9(17)5-11(8-16)10-6-12(15)14-13(7-10)18-3-2-4-19-14/h6-7,9,11,17H,2-5,8,16H2,1H3
InChIKeySZVPUFDWQRZGIM-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.31
Rot. Bonds4

About 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol

5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol (PubChem CID 81422475) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol.

Molecular Properties

Compound Name5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
PubChem CID81422475
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
SMILESCC(O)CC(CN)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H20ClNO3/c1-9(17)5-11(8-16)10-6-12(15)14-13(7-10)18-3-2-4-19-14/h6-7,9,11,17H,2-5,8,16H2,1H3
InChIKeySZVPUFDWQRZGIM-UHFFFAOYSA-N
XLogP2.31
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol with MolForge

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
CID 43263222
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 62763630
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol
CID 103377291
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
CID 63895621
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(4-methyl-1,3-thiazol-2-yl)methanamine
CID 61330663

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol?
The IUPAC name of 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol (CID 81422475) is 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol.
What is the SMILES notation for 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol?
The canonical SMILES for 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol is CC(O)CC(CN)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol?
The InChIKey is SZVPUFDWQRZGIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-9(17)5-11(8-16)10-6-12(15)14-13(7-10)18-3-2-4-19-14/h6-7,9,11,17H,2-5,8,16H2,1H3.
What are the key properties of 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol?
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol has a molecular weight of 285.77 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol is sourced from PubChem (CID 81422475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).