[3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol

C16H23NO4 — CID 103716034

IUPAC[3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESNCC1(C(O)c2ccc3c(c2)OCCCO3)CCCOC1
InChIInChI=1S/C16H23NO4/c17-10-16(5-1-6-19-11-16)15(18)12-3-4-13-14(9-12)21-8-2-7-20-13/h3-4,9,15,18H,1-2,5-8,10-11,17H2
InChIKeyGHCNNSLVCXDWDL-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.64
Rot. Bonds3

About [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol

[3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (PubChem CID 103716034) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.

Molecular Properties

Compound Name[3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
PubChem CID103716034
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name[3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol
SMILESNCC1(C(O)c2ccc3c(c2)OCCCO3)CCCOC1
InChIInChI=1S/C16H23NO4/c17-10-16(5-1-6-19-11-16)15(18)12-3-4-13-14(9-12)21-8-2-7-20-13/h3-4,9,15,18H,1-2,5-8,10-11,17H2
InChIKeyGHCNNSLVCXDWDL-UHFFFAOYSA-N
XLogP1.64
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(aminomethyl)cyclobutyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135284
[1-(aminomethyl)cyclohexyl]-(1,3-benzodioxol-5-yl)methanol
CID 79135921
[3-(aminomethyl)oxetan-3-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116944912
2-amino-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 60869534
[3-(aminomethyl)oxolan-3-yl]-(4-bromophenyl)methanol
CID 79134979
[3-(aminomethyl)oxolan-3-yl]-phenylmethanol
CID 79134982
4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
CID 79125493
[1-(aminomethyl)-3-methylcyclohexyl]-(2,3-dihydro-1-benzofuran-5-yl)methanol
CID 79137707
[3-(aminomethyl)oxolan-3-yl]-[4-(trifluoromethyl)phenyl]methanol
CID 79135823
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
3-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylamino]methyl]oxolan-3-ol
CID 103904784
(1R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanol
CID 7300390

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The IUPAC name of [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol (CID 103716034) is [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol.
What is the SMILES notation for [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The canonical SMILES for [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is NCC1(C(O)c2ccc3c(c2)OCCCO3)CCCOC1.
What is the InChIKey of [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
The InChIKey is GHCNNSLVCXDWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c17-10-16(5-1-6-19-11-16)15(18)12-3-4-13-14(9-12)21-8-2-7-20-13/h3-4,9,15,18H,1-2,5-8,10-11,17H2.
What are the key properties of [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol?
[3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol has a molecular weight of 293.36 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)oxan-3-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanol is sourced from PubChem (CID 103716034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).