[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine

C13H17NO4 — CID 82775886

IUPAC[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine
SMILESNCC1COC(c2ccc3c(c2)OCCCO3)O1
InChIInChI=1S/C13H17NO4/c14-7-10-8-17-13(18-10)9-2-3-11-12(6-9)16-5-1-4-15-11/h2-3,6,10,13H,1,4-5,7-8,14H2
InChIKeyMCHAMCFOZSCVBO-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.22
Rot. Bonds2

About [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine

[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine (PubChem CID 82775886) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine
PubChem CID82775886
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine
SMILESNCC1COC(c2ccc3c(c2)OCCCO3)O1
InChIInChI=1S/C13H17NO4/c14-7-10-8-17-13(18-10)9-2-3-11-12(6-9)16-5-1-4-15-11/h2-3,6,10,13H,1,4-5,7-8,14H2
InChIKeyMCHAMCFOZSCVBO-UHFFFAOYSA-N
XLogP1.22
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(aminomethyl)-1,3-dioxolan-2-yl]phenol
CID 79001840
[2-(6-methoxynaphthalen-2-yl)-1,3-dioxolan-4-yl]methanamine
CID 82775904
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanediamine
CID 115225690
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylcyclobutan-1-amine
CID 81415516
[(1R,3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylcyclopropyl]methanamine
CID 178197766
[(2S,5R)-5-(aminomethyl)oxolan-2-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 120784182
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-sulfanylideneimidazolidin-4-one
CID 82997073
[2-(3-methylthiophen-2-yl)-1,3-dioxolan-4-yl]methanamine
CID 82775220
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
CID 64664962
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethane-1,2-diamine
CID 66516964
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5-ethylpyrrolidin-2-one
CID 66106342

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine?
The IUPAC name of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine (CID 82775886) is [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine.
What is the SMILES notation for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine?
The canonical SMILES for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine is NCC1COC(c2ccc3c(c2)OCCCO3)O1.
What is the InChIKey of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine?
The InChIKey is MCHAMCFOZSCVBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c14-7-10-8-17-13(18-10)9-2-3-11-12(6-9)16-5-1-4-15-11/h2-3,6,10,13H,1,4-5,7-8,14H2.
What are the key properties of [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine?
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine has a molecular weight of 251.28 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-dioxolan-4-yl]methanamine is sourced from PubChem (CID 82775886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).