N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine

C15H21NO4 — CID 115587274

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine
SMILESCOc1cc(CNCC2CCCOC2)cc2c1OCO2
InChIInChI=1S/C15H21NO4/c1-17-13-5-12(6-14-15(13)20-10-19-14)8-16-7-11-3-2-4-18-9-11/h5-6,11,16H,2-4,7-10H2,1H3
InChIKeyVCZHJPGKKVQIIP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.94
Rot. Bonds5

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine (PubChem CID 115587274) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine
PubChem CID115587274
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine
SMILESCOc1cc(CNCC2CCCOC2)cc2c1OCO2
InChIInChI=1S/C15H21NO4/c1-17-13-5-12(6-14-15(13)20-10-19-14)8-16-7-11-3-2-4-18-9-11/h5-6,11,16H,2-4,7-10H2,1H3
InChIKeyVCZHJPGKKVQIIP-UHFFFAOYSA-N
XLogP1.94
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine (CID 115587274) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine is COc1cc(CNCC2CCCOC2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine?
The InChIKey is VCZHJPGKKVQIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-17-13-5-12(6-14-15(13)20-10-19-14)8-16-7-11-3-2-4-18-9-11/h5-6,11,16H,2-4,7-10H2,1H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine has a molecular weight of 279.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxan-3-yl)methanamine is sourced from PubChem (CID 115587274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).