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

C14H21NO3 — CID 115136845

IUPAC1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
SMILESCN(CC(C)(C)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3/c1-14(2,16)10-15(3)11-5-6-12-13(9-11)18-8-4-7-17-12/h5-6,9,16H,4,7-8,10H2,1-3H3
InChIKeyLIVIFKJICKXYJX-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.06
Rot. Bonds3

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

1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol (PubChem CID 115136845) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
PubChem CID115136845
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol
SMILESCN(CC(C)(C)O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C14H21NO3/c1-14(2,16)10-15(3)11-5-6-12-13(9-11)18-8-4-7-17-12/h5-6,9,16H,4,7-8,10H2,1-3H3
InChIKeyLIVIFKJICKXYJX-UHFFFAOYSA-N
XLogP2.06
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1-aminocyclopropyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115256490
N-[[1-(aminomethyl)cyclopropyl]methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 115243960
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-N'-methylethane-1,2-diamine
CID 115205692
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-N,2-dimethylpropane-1,2-diamine
CID 115131746
2-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylacetamide
CID 82496768
2-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropanenitrile
CID 115129114
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N',2-dimethylbutane-1,4-diamine
CID 115203053
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-2-sulfanylacetamide
CID 115167016
methyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115232740
1-[3,4-dihydro-2H-chromen-6-ylmethyl(methyl)amino]-2-methylpropan-2-ol
CID 115137029
1-(3-amino-N,4-dimethylanilino)-2-methylpropan-2-ol
CID 79382345
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol?
The IUPAC name of 1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol (CID 115136845) is 1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol is CN(CC(C)(C)O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol?
The InChIKey is LIVIFKJICKXYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-14(2,16)10-15(3)11-5-6-12-13(9-11)18-8-4-7-17-12/h5-6,9,16H,4,7-8,10H2,1-3H3.
What are the key properties of 1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol?
1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol has a molecular weight of 251.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(methyl)amino]-2-methylpropan-2-ol is sourced from PubChem (CID 115136845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).