3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol

C15H24N2O3 — CID 83176796

IUPAC3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
SMILESCC(CCO)NC(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H24N2O3/c1-11(5-6-18)17-13(10-16)12-3-4-14-15(9-12)20-8-2-7-19-14/h3-4,9,11,13,17-18H,2,5-8,10,16H2,1H3
InChIKeyRIWIOBUKJHTSNJ-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.21
Rot. Bonds6

About 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol

3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol (PubChem CID 83176796) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
PubChem CID83176796
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol
SMILESCC(CCO)NC(CN)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C15H24N2O3/c1-11(5-6-18)17-13(10-16)12-3-4-14-15(9-12)20-8-2-7-19-14/h3-4,9,11,13,17-18H,2,5-8,10,16H2,1H3
InChIKeyRIWIOBUKJHTSNJ-UHFFFAOYSA-N
XLogP1.21
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(propan-2-ylamino)ethanol
CID 61048603
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-1-ol
CID 103786472
3-[[2-amino-1-[4-(dimethylamino)phenyl]ethyl]amino]butan-1-ol
CID 83177263
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 95445608
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(methylamino)propan-1-ol
CID 64813643
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616090
3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethyl]sulfanylbutan-1-ol
CID 66137331
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-prop-2-ynylethane-1,2-diamine
CID 65380967
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
(3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(ethylamino)propan-1-ol
CID 97031545
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol?
The IUPAC name of 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol (CID 83176796) is 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol?
The canonical SMILES for 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol is CC(CCO)NC(CN)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol?
The InChIKey is RIWIOBUKJHTSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-11(5-6-18)17-13(10-16)12-3-4-14-15(9-12)20-8-2-7-19-14/h3-4,9,11,13,17-18H,2,5-8,10,16H2,1H3.
What are the key properties of 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol?
3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol has a molecular weight of 280.37 g/mol, XLogP of 1.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]butan-1-ol is sourced from PubChem (CID 83176796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).