N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C11H15NO3 — CID 115258197

IUPACN-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCOCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H15NO3/c1-13-8-12-9-3-4-10-11(7-9)15-6-2-5-14-10/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyBZINSZVUCWVOAN-UHFFFAOYSA-N
MW209.25 g/mol
LogP1.86
Rot. Bonds3

About N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 115258197) has the molecular formula C11H15NO3 and a molecular weight of 209.25 g/mol. Its IUPAC name is N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID115258197
Molecular FormulaC11H15NO3
Molecular Weight209.25 g/mol
Exact Mass209.11
IUPAC NameN-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCOCNc1ccc2c(c1)OCCCO2
InChIInChI=1S/C11H15NO3/c1-13-8-12-9-3-4-10-11(7-9)15-6-2-5-14-10/h3-4,7,12H,2,5-6,8H2,1H3
InChIKeyBZINSZVUCWVOAN-UHFFFAOYSA-N
XLogP1.86
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.25
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanoate
CID 103232397
N-(2-ethoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43387899
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105
N-(2-ethylsulfonylethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43807581
2-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropane-1,2-diamine
CID 115131610
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanoate
CID 43538500
N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60680266
N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66399349

Frequently Asked Questions

What is the IUPAC name of N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 115258197) is N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is COCNc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is BZINSZVUCWVOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3/c1-13-8-12-9-3-4-10-11(7-9)15-6-2-5-14-10/h3-4,7,12H,2,5-6,8H2,1H3.
What are the key properties of N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine has a molecular weight of 209.25 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methoxymethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 115258197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).