N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine

C10H13NO3 — CID 117285069

IUPACN-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine
SMILESCONCc1ccc(C)c2c1OCO2
InChIInChI=1S/C10H13NO3/c1-7-3-4-8(5-11-12-2)10-9(7)13-6-14-10/h3-4,11H,5-6H2,1-2H3
InChIKeyBQZWRJZJJCSIMY-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.37
Rot. Bonds3

About N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine

N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine (PubChem CID 117285069) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine.

Molecular Properties

Compound NameN-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine
PubChem CID117285069
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC NameN-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine
SMILESCONCc1ccc(C)c2c1OCO2
InChIInChI=1S/C10H13NO3/c1-7-3-4-8(5-11-12-2)10-9(7)13-6-14-10/h3-4,11H,5-6H2,1-2H3
InChIKeyBQZWRJZJJCSIMY-UHFFFAOYSA-N
XLogP1.37
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(7-bromo-1,3-benzodioxol-4-yl)-N-methoxymethanamine
CID 117403772
1-(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-N-methoxymethanamine
CID 117464938
O-[(7-methyl-1,3-benzodioxol-4-yl)methyl]hydroxylamine
CID 117278597
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117437449
N-methoxy-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 117298672
N-[[5-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]methyl]hydroxylamine
CID 117323156
1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117331375
4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117306213
1-(6-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 115279443
2-(7-methyl-1,3-benzodioxol-4-yl)propan-2-amine
CID 117283610
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
1-(2-bromo-3-methylphenyl)-N-methoxymethanamine
CID 117331823

Frequently Asked Questions

What is the IUPAC name of N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine?
The IUPAC name of N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine (CID 117285069) is N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine.
What is the SMILES notation for N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine?
The canonical SMILES for N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine is CONCc1ccc(C)c2c1OCO2.
What is the InChIKey of N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine?
The InChIKey is BQZWRJZJJCSIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-7-3-4-8(5-11-12-2)10-9(7)13-6-14-10/h3-4,11H,5-6H2,1-2H3.
What are the key properties of N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine?
N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine has a molecular weight of 195.22 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-1-(7-methyl-1,3-benzodioxol-4-yl)methanamine is sourced from PubChem (CID 117285069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).