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

C16H25NO3 — CID 106172276

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol
SMILESCCC(C)(CCO)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3/c1-3-16(2,7-8-18)17-12-13-5-6-14-15(11-13)20-10-4-9-19-14/h5-6,11,17-18H,3-4,7-10,12H2,1-2H3
InChIKeyCSNKNIVXLHPDRA-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.49
Rot. Bonds6

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

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol (PubChem CID 106172276) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol
PubChem CID106172276
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol
SMILESCCC(C)(CCO)NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3/c1-3-16(2,7-8-18)17-12-13-5-6-14-15(11-13)20-10-4-9-19-14/h5-6,11,17-18H,3-4,7-10,12H2,1-2H3
InChIKeyCSNKNIVXLHPDRA-UHFFFAOYSA-N
XLogP2.49
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylbutan-1-ol
CID 64549119
3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpentan-1-ol
CID 103768906
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-4,4-dimethylpentan-1-ol
CID 106348863
3-(1H-indol-6-ylmethylamino)-3-methylpentan-1-ol
CID 106172243
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81414096
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 60871062
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-ethyl-2,2-dimethylbutan-1-amine
CID 65309028
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-2-amine
CID 113471614
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)ethanesulfonamide
CID 110780565
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol (CID 106172276) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol is CCC(C)(CCO)NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol?
The InChIKey is CSNKNIVXLHPDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-16(2,7-8-18)17-12-13-5-6-14-15(11-13)20-10-4-9-19-14/h5-6,11,17-18H,3-4,7-10,12H2,1-2H3.
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol has a molecular weight of 279.38 g/mol, XLogP of 2.49, 6 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)-3-methylpentan-1-ol is sourced from PubChem (CID 106172276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).