3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride

C13H20ClNO2 — CID 45262088

IUPAC3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride
SMILESCl.OCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C13H19NO2.ClH/c15-9-3-8-14-10-12-7-6-11-4-1-2-5-13(11)16-12;/h1-2,4-5,12,14-15H,3,6-10H2;1H
InChIKeyJUKQXQAIODMUQU-UHFFFAOYSA-N
MW257.76 g/mol
LogP1.77
Rot. Bonds5

About 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride

3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride (PubChem CID 45262088) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride
PubChem CID45262088
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride
SMILESCl.OCCCNCC1CCc2ccccc2O1
InChIInChI=1S/C13H19NO2.ClH/c15-9-3-8-14-10-12-7-6-11-4-1-2-5-13(11)16-12;/h1-2,4-5,12,14-15H,3,6-10H2;1H
InChIKeyJUKQXQAIODMUQU-UHFFFAOYSA-N
XLogP1.77
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 51.77
H-Bond Donors ≤ 52
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 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride?
The IUPAC name of 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride (CID 45262088) is 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride.
What is the SMILES notation for 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride?
The canonical SMILES for 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride is Cl.OCCCNCC1CCc2ccccc2O1.
What is the InChIKey of 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride?
The InChIKey is JUKQXQAIODMUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c15-9-3-8-14-10-12-7-6-11-4-1-2-5-13(11)16-12;/h1-2,4-5,12,14-15H,3,6-10H2;1H.
What are the key properties of 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride?
3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-chromen-2-ylmethylamino)propan-1-ol;hydrochloride is sourced from PubChem (CID 45262088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).