3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol

C14H21NO4 — CID 112629895

IUPAC3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
SMILESCOCC(N)CC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO4/c1-17-9-11(15)8-12(16)10-3-4-13-14(7-10)19-6-2-5-18-13/h3-4,7,11-12,16H,2,5-6,8-9,15H2,1H3
InChIKeyAVYOAERWEXNRCI-UHFFFAOYSA-N
MW267.32 g/mol
LogP1.25
Rot. Bonds5

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

3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol (PubChem CID 112629895) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is 3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
PubChem CID112629895
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol
SMILESCOCC(N)CC(O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO4/c1-17-9-11(15)8-12(16)10-3-4-13-14(7-10)19-6-2-5-18-13/h3-4,7,11-12,16H,2,5-6,8-9,15H2,1H3
InChIKeyAVYOAERWEXNRCI-UHFFFAOYSA-N
XLogP1.25
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
1-(2,3-dihydro-1-benzofuran-5-yl)-2-methoxyethanol
CID 79567949
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propoxypropan-1-ol
CID 105094300
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,3,3-trifluoropropoxy)ethanol
CID 82962827
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxyacetic acid
CID 116769366
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(dimethylamino)ethoxy]ethanol
CID 3076624
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(1,1,1-trifluoropropan-2-yloxy)ethanol
CID 66275275
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methoxybutan-1-amine
CID 116715045
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine
CID 107511541
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methylbutoxy)ethanamine
CID 43183981
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(2-methylpentoxy)ethanol
CID 103284739

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol?
The IUPAC name of 3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol (CID 112629895) is 3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol.
What is the SMILES notation for 3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol?
The canonical SMILES for 3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol is COCC(N)CC(O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol?
The InChIKey is AVYOAERWEXNRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-17-9-11(15)8-12(16)10-3-4-13-14(7-10)19-6-2-5-18-13/h3-4,7,11-12,16H,2,5-6,8-9,15H2,1H3.
What are the key properties of 3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol?
3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol has a molecular weight of 267.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methoxybutan-1-ol is sourced from PubChem (CID 112629895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).