[(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium

C13H20NO2+ — CID 7287153

IUPAC[(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+][C@@H]1CCOc2ccccc21
InChIInChI=1S/C13H19NO2/c1-15-9-4-8-14-12-7-10-16-13-6-3-2-5-11(12)13/h2-3,5-6,12,14H,4,7-10H2,1H3/p+1/t12-/m1/s1
InChIKeyFTPVIPPRGOQALE-GFCCVEGCSA-O
MW222.31 g/mol
LogP1.11
Rot. Bonds5

About [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium

[(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium (PubChem CID 7287153) has the molecular formula C13H20NO2+ and a molecular weight of 222.31 g/mol. Its IUPAC name is [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name[(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium
PubChem CID7287153
Molecular FormulaC13H20NO2+
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC Name[(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+][C@@H]1CCOc2ccccc21
InChIInChI=1S/C13H19NO2/c1-15-9-4-8-14-12-7-10-16-13-6-3-2-5-11(12)13/h2-3,5-6,12,14H,4,7-10H2,1H3/p+1/t12-/m1/s1
InChIKeyFTPVIPPRGOQALE-GFCCVEGCSA-O
XLogP1.11
TPSA35.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium?
The IUPAC name of [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium (CID 7287153) is [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium.
What is the SMILES notation for [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium?
The canonical SMILES for [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium is COCCC[NH2+][C@@H]1CCOc2ccccc21.
What is the InChIKey of [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium?
The InChIKey is FTPVIPPRGOQALE-GFCCVEGCSA-O. The full InChI is InChI=1S/C13H19NO2/c1-15-9-4-8-14-12-7-10-16-13-6-3-2-5-11(12)13/h2-3,5-6,12,14H,4,7-10H2,1H3/p+1/t12-/m1/s1.
What are the key properties of [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium?
[(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium has a molecular weight of 222.31 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-3,4-dihydro-2H-chromen-4-yl]-(3-methoxypropyl)azanium is sourced from PubChem (CID 7287153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).