3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol

C14H20ClNO4 — CID 103377291

IUPAC3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol
SMILESNCC(OCCCO)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H20ClNO4/c15-11-7-10(13(9-16)19-4-1-3-17)8-12-14(11)20-6-2-5-18-12/h7-8,13,17H,1-6,9,16H2
InChIKeyOXLZBYAJEYSQHP-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.90
Rot. Bonds6

About 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol

3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol (PubChem CID 103377291) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol.

Molecular Properties

Compound Name3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol
PubChem CID103377291
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Name3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol
SMILESNCC(OCCCO)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C14H20ClNO4/c15-11-7-10(13(9-16)19-4-1-3-17)8-12-14(11)20-6-2-5-18-12/h7-8,13,17H,1-6,9,16H2
InChIKeyOXLZBYAJEYSQHP-UHFFFAOYSA-N
XLogP1.90
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-(3-hydroxypropoxy)acetic acid
CID 103378041
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
CID 81422475
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
CID 43263222
2-amino-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 60795333
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)hexan-1-ol
CID 65151139
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-5-methylhexan-1-ol
CID 83158621
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-cyclohexylmethanol
CID 63895621
2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-methylpropan-1-ol
CID 66038821
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-ethoxyacetonitrile
CID 66071932
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethanamine
CID 43143769
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62585892
2-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylsulfanyl]ethanol
CID 43417029

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol?
The IUPAC name of 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol (CID 103377291) is 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol.
What is the SMILES notation for 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol?
The canonical SMILES for 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol is NCC(OCCCO)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol?
The InChIKey is OXLZBYAJEYSQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c15-11-7-10(13(9-16)19-4-1-3-17)8-12-14(11)20-6-2-5-18-12/h7-8,13,17H,1-6,9,16H2.
What are the key properties of 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol?
3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol has a molecular weight of 301.77 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)ethoxy]propan-1-ol is sourced from PubChem (CID 103377291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).