1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride

C22H30ClNO3 — CID 62706551

IUPAC1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride
SMILESCCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1C.Cl
InChIInChI=1S/C22H29NO3.ClH/c1-3-14-23-15-19(24)16-26-22-11-7-6-10-20(22)21(25)13-12-18-9-5-4-8-17(18)2;/h4-11,19,23-24H,3,12-16H2,1-2H3;1H
InChIKeyPTPGTYRCAONLPX-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.97
Rot. Bonds11

About 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride

1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride (PubChem CID 62706551) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride
PubChem CID62706551
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC Name1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride
SMILESCCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1C.Cl
InChIInChI=1S/C22H29NO3.ClH/c1-3-14-23-15-19(24)16-26-22-11-7-6-10-20(22)21(25)13-12-18-9-5-4-8-17(18)2;/h4-11,19,23-24H,3,12-16H2,1-2H3;1H
InChIKeyPTPGTYRCAONLPX-UHFFFAOYSA-N
XLogP3.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride?
The IUPAC name of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride (CID 62706551) is 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride.
What is the SMILES notation for 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride?
The canonical SMILES for 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride is CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1C.Cl.
What is the InChIKey of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride?
The InChIKey is PTPGTYRCAONLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3.ClH/c1-3-14-23-15-19(24)16-26-22-11-7-6-10-20(22)21(25)13-12-18-9-5-4-8-17(18)2;/h4-11,19,23-24H,3,12-16H2,1-2H3;1H.
What are the key properties of 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride?
1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-hydroxy-3-(propylamino)propoxy]phenyl]-3-(2-methylphenyl)propan-1-one;hydrochloride is sourced from PubChem (CID 62706551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).