1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine

C13H18ClNO3 — CID 117432332

IUPAC1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine
SMILESCONCc1cc2c(cc1Cl)OCC(C)(C)CO2
InChIInChI=1S/C13H18ClNO3/c1-13(2)7-17-11-4-9(6-15-16-3)10(14)5-12(11)18-8-13/h4-5,15H,6-8H2,1-3H3
InChIKeyNOVALXAVJQUWCE-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.79
Rot. Bonds3

About 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine

1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine (PubChem CID 117432332) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine
PubChem CID117432332
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine
SMILESCONCc1cc2c(cc1Cl)OCC(C)(C)CO2
InChIInChI=1S/C13H18ClNO3/c1-13(2)7-17-11-4-9(6-15-16-3)10(14)5-12(11)18-8-13/h4-5,15H,6-8H2,1-3H3
InChIKeyNOVALXAVJQUWCE-UHFFFAOYSA-N
XLogP2.79
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine?
The IUPAC name of 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine (CID 117432332) is 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine.
What is the SMILES notation for 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine?
The canonical SMILES for 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine is CONCc1cc2c(cc1Cl)OCC(C)(C)CO2.
What is the InChIKey of 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine?
The InChIKey is NOVALXAVJQUWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-13(2)7-17-11-4-9(6-15-16-3)10(14)5-12(11)18-8-13/h4-5,15H,6-8H2,1-3H3.
What are the key properties of 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine?
1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine has a molecular weight of 271.74 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-8-yl)-N-methoxymethanamine is sourced from PubChem (CID 117432332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).