1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol

C17H27NO3 — CID 103783371

IUPAC1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-4-8-17(3,19)12-18-13(2)14-6-7-15-16(11-14)21-10-5-9-20-15/h6-7,11,13,18-19H,4-5,8-10,12H2,1-3H3
InChIKeyYHHMQIMLVMUNHN-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.05
Rot. Bonds6

About 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol

1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol (PubChem CID 103783371) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol.

Molecular Properties

Compound Name1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol
PubChem CID103783371
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol
SMILESCCCC(C)(O)CNC(C)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-4-8-17(3,19)12-18-13(2)14-6-7-15-16(11-14)21-10-5-9-20-15/h6-7,11,13,18-19H,4-5,8-10,12H2,1-3H3
InChIKeyYHHMQIMLVMUNHN-UHFFFAOYSA-N
XLogP3.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-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

1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methylbutan-2-ol
CID 65108517
(2S)-1-[[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]amino]-2-thiophen-3-ylpropan-2-ol
CID 124872908
3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2,2-dimethylpropan-1-ol
CID 81411928
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43192108
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-4-methylpentan-2-ol
CID 103779715
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-[(3-methylcyclopentyl)methyl]ethanamine
CID 107412072
2-methyl-1-[1-(4-methylsulfanylphenyl)ethylamino]pentan-2-ol
CID 113246998
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]hexan-2-amine
CID 62197066
(2R)-2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]butan-1-ol
CID 103922577
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpropanenitrile
CID 62647965
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpentan-1-amine
CID 43720112
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol?
The IUPAC name of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol (CID 103783371) is 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol.
What is the SMILES notation for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol?
The canonical SMILES for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol is CCCC(C)(O)CNC(C)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol?
The InChIKey is YHHMQIMLVMUNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-4-8-17(3,19)12-18-13(2)14-6-7-15-16(11-14)21-10-5-9-20-15/h6-7,11,13,18-19H,4-5,8-10,12H2,1-3H3.
What are the key properties of 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol?
1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol has a molecular weight of 293.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]-2-methylpentan-2-ol is sourced from PubChem (CID 103783371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).