4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol

C16H25NO3 — CID 66090784

IUPAC4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol
SMILESCCC(N)C(C)(CCO)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3/c1-3-15(17)16(2,7-8-18)12-5-6-13-14(11-12)20-10-4-9-19-13/h5-6,11,15,18H,3-4,7-10,17H2,1-2H3
InChIKeyLVACIMVJGVNUAB-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.23
Rot. Bonds5

About 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol

4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol (PubChem CID 66090784) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol.

Molecular Properties

Compound Name4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol
PubChem CID66090784
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol
SMILESCCC(N)C(C)(CCO)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H25NO3/c1-3-15(17)16(2,7-8-18)12-5-6-13-14(11-12)20-10-4-9-19-13/h5-6,11,15,18H,3-4,7-10,17H2,1-2H3
InChIKeyLVACIMVJGVNUAB-UHFFFAOYSA-N
XLogP2.23
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

3-amino-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,1,1-trifluorobutan-2-ol
CID 63082063
2-(butan-2-ylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoic acid
CID 61024544
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxybutanoic acid
CID 62395413
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)-3-methylpentan-1-ol
CID 106172276
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)hex-5-en-2-ol
CID 113437962
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethoxypropan-1-amine
CID 94695521
3-(3,4-dihydro-2H-chromen-6-yl)-3-methylbutan-1-ol
CID 79838589
8,19,28,39-tetratert-butyl-2,5,12,15,22,25,32,35-octaoxapentacyclo[34.4.0.06,11.016,21.026,31]tetraconta-1(36),6(11),7,9,16(21),17,19,26(31),27,29,37,39-dodecaene
CID 10557117
[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]methanol
CID 115229600
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3,3-dimethylbutan-1-amine
CID 43197406
2-(cyclopentylamino)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-ol
CID 61055167
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol?
The IUPAC name of 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol (CID 66090784) is 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol.
What is the SMILES notation for 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol?
The canonical SMILES for 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol is CCC(N)C(C)(CCO)c1ccc2c(c1)OCCCO2.
What is the InChIKey of 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol?
The InChIKey is LVACIMVJGVNUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-3-15(17)16(2,7-8-18)12-5-6-13-14(11-12)20-10-4-9-19-13/h5-6,11,15,18H,3-4,7-10,17H2,1-2H3.
What are the key properties of 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol?
4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol has a molecular weight of 279.38 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylhexan-1-ol is sourced from PubChem (CID 66090784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).