1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine

C10H12ClNO3 — CID 117331375

IUPAC1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
SMILESCONCc1c(Cl)cc2c(c1C)OCO2
InChIInChI=1S/C10H12ClNO3/c1-6-7(4-12-13-2)8(11)3-9-10(6)15-5-14-9/h3,12H,4-5H2,1-2H3
InChIKeyDJLZHCHWHDENCN-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.03
Rot. Bonds3

About 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine

1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine (PubChem CID 117331375) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
PubChem CID117331375
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
SMILESCONCc1c(Cl)cc2c(c1C)OCO2
InChIInChI=1S/C10H12ClNO3/c1-6-7(4-12-13-2)8(11)3-9-10(6)15-5-14-9/h3,12H,4-5H2,1-2H3
InChIKeyDJLZHCHWHDENCN-UHFFFAOYSA-N
XLogP2.03
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.03
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

6-chloro-4-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117335285
1-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methoxymethanamine
CID 117361150
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
1-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxymethanamine
CID 117361151
4-[(6-chloro-4-methyl-1,3-benzodioxol-5-yl)methyl]piperidine
CID 117423270
1-(7-bromo-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 117437449
4-fluoro-6-[(methoxyamino)methyl]-1,3-benzodioxol-5-ol
CID 117306213
1-(6-chloro-2,3-dimethylphenyl)-N-methoxymethanamine
CID 117288952
6-chloro-4-methyl-1,3-benzodioxole-5-carbaldehyde
CID 84668516
1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine
CID 117432332
1-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-N-methylmethanamine
CID 83886131
O-[2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117361182

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
The IUPAC name of 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine (CID 117331375) is 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine.
What is the SMILES notation for 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
The canonical SMILES for 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine is CONCc1c(Cl)cc2c(c1C)OCO2.
What is the InChIKey of 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
The InChIKey is DJLZHCHWHDENCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-6-7(4-12-13-2)8(11)3-9-10(6)15-5-14-9/h3,12H,4-5H2,1-2H3.
What are the key properties of 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine?
1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine has a molecular weight of 229.66 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-4-methyl-1,3-benzodioxol-5-yl)-N-methoxymethanamine is sourced from PubChem (CID 117331375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).