N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

C12H17NO3 — CID 115258553

IUPACN-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCOCNCc1cc2c(cc1C)OCCO2
InChIInChI=1S/C12H17NO3/c1-9-5-11-12(16-4-3-15-11)6-10(9)7-13-8-14-2/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyUCMGFWJPBGWBAB-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.46
Rot. Bonds4

About N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine

N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (PubChem CID 115258553) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.

Molecular Properties

Compound NameN-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
PubChem CID115258553
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
SMILESCOCNCc1cc2c(cc1C)OCCO2
InChIInChI=1S/C12H17NO3/c1-9-5-11-12(16-4-3-15-11)6-10(9)7-13-8-14-2/h5-6,13H,3-4,7-8H2,1-2H3
InChIKeyUCMGFWJPBGWBAB-UHFFFAOYSA-N
XLogP1.46
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]acetonitrile
CID 115131005
N-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117298672
2-chloro-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 115214886
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-oxoacetamide
CID 115166249
6-(2-chloroethyl)-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 82470956
N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208277
6-[(dimethylsulfamoylamino)methyl]-7-methyl-2,3-dihydro-1,4-benzodioxine
CID 110783509
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methylamino]-2-oxoacetic acid
CID 115141329
3-methyl-2-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]butane-1,2-diamine
CID 115138139
1-N-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,2-diamine
CID 115196599
N-methyl-N'-[(6-methyl-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 115197882

Frequently Asked Questions

What is the IUPAC name of N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The IUPAC name of N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine (CID 115258553) is N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine.
What is the SMILES notation for N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The canonical SMILES for N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is COCNCc1cc2c(cc1C)OCCO2.
What is the InChIKey of N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
The InChIKey is UCMGFWJPBGWBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9-5-11-12(16-4-3-15-11)6-10(9)7-13-8-14-2/h5-6,13H,3-4,7-8H2,1-2H3.
What are the key properties of N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine?
N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine has a molecular weight of 223.27 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(methoxymethyl)-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine is sourced from PubChem (CID 115258553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).