3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol

C17H27NO3 — CID 106348863

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-17(2,3)16(7-8-19)18-12-13-5-6-14-15(11-13)21-10-4-9-20-14/h5-6,11,16,18-19H,4,7-10,12H2,1-3H3
InChIKeyZXNGDFKTWKCOFG-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.73
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol (PubChem CID 106348863) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol
PubChem CID106348863
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C17H27NO3/c1-17(2,3)16(7-8-19)18-12-13-5-6-14-15(11-13)21-10-4-9-20-14/h5-6,11,16,18-19H,4,7-10,12H2,1-3H3
InChIKeyZXNGDFKTWKCOFG-UHFFFAOYSA-N
XLogP2.73
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol
CID 106172276
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82946011
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
3-[(4-fluorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103949872
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-N,N-dimethylpropanamide
CID 60871279
4,4-dimethyl-3-[(3-methylphenyl)methylamino]pentan-1-ol
CID 103949947
3-(benzylamino)-4,4-dimethylpentan-1-ol
CID 103949930
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2-methylpropan-1-ol
CID 65034213
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylpropan-1-amine
CID 58080614
N-cyclopropyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)propanamide
CID 115672887
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-2,2-difluoropropan-1-ol
CID 106172825

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol (CID 106348863) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol?
The InChIKey is ZXNGDFKTWKCOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-17(2,3)16(7-8-19)18-12-13-5-6-14-15(11-13)21-10-4-9-20-14/h5-6,11,16,18-19H,4,7-10,12H2,1-3H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol has a molecular weight of 293.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106348863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).