N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine

C13H19NO2 — CID 107150350

IUPACN-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCC1COCc2ccccc21
InChIInChI=1S/C13H19NO2/c1-15-7-6-14-8-12-10-16-9-11-4-2-3-5-13(11)12/h2-5,12,14H,6-10H2,1H3
InChIKeyYNKLAWLOLQTBMB-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.54
Rot. Bonds5

About N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine

N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine (PubChem CID 107150350) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine
PubChem CID107150350
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC NameN-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine
SMILESCOCCNCC1COCc2ccccc21
InChIInChI=1S/C13H19NO2/c1-15-7-6-14-8-12-10-16-9-11-4-2-3-5-13(11)12/h2-5,12,14H,6-10H2,1H3
InChIKeyYNKLAWLOLQTBMB-UHFFFAOYSA-N
XLogP1.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine (CID 107150350) is N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine is COCCNCC1COCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine?
The InChIKey is YNKLAWLOLQTBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-15-7-6-14-8-12-10-16-9-11-4-2-3-5-13(11)12/h2-5,12,14H,6-10H2,1H3.
What are the key properties of N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine?
N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine has a molecular weight of 221.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-4-ylmethyl)-2-methoxyethanamine is sourced from PubChem (CID 107150350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).