4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol

C13H21NO3 — CID 110183946

IUPAC4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol
SMILESCc1cc(C(O)C(C)NCCCO)ccc1O
InChIInChI=1S/C13H21NO3/c1-9-8-11(4-5-12(9)16)13(17)10(2)14-6-3-7-15/h4-5,8,10,13-17H,3,6-7H2,1-2H3
InChIKeyIYGPRMNFJSPHSU-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.09
Rot. Bonds6

About 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol

4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol (PubChem CID 110183946) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol.

Molecular Properties

Compound Name4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol
PubChem CID110183946
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol
SMILESCc1cc(C(O)C(C)NCCCO)ccc1O
InChIInChI=1S/C13H21NO3/c1-9-8-11(4-5-12(9)16)13(17)10(2)14-6-3-7-15/h4-5,8,10,13-17H,3,6-7H2,1-2H3
InChIKeyIYGPRMNFJSPHSU-UHFFFAOYSA-N
XLogP1.09
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(dimethylamino)propylamino]-1-(3,4-dimethylphenyl)propan-1-ol
CID 82312515
1-(4-bromophenyl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82312926
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313558
4-[2-[(4-fluorophenyl)methylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184271
4-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-hydroxypropyl]-2-methylphenol
CID 110184275
1-(2,4-dimethylphenyl)-2-(3-hydroxypropylamino)propan-1-ol
CID 82313434
4-(2-amino-1-hydroxypropyl)-2-methylphenol;hydrochloride
CID 131882584
1-(4-fluoro-3-methylphenyl)-2-(hexylamino)propan-1-ol
CID 82315039
4-[2-(ethylamino)-1-hydroxypropyl]benzene-1,2-diol;hydrobromide
CID 169439116
2-(3-ethoxypropylamino)-1-(4-methoxy-3-methylphenyl)propan-1-ol
CID 82313794
2-(3-hydroxypropylamino)-1-(2-methoxy-5-propan-2-ylphenyl)propan-1-ol
CID 82315545
2-(butan-2-ylamino)-1-(3,4-dimethylphenyl)propan-1-ol
CID 82312487

Frequently Asked Questions

What is the IUPAC name of 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol?
The IUPAC name of 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol (CID 110183946) is 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol.
What is the SMILES notation for 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol?
The canonical SMILES for 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol is Cc1cc(C(O)C(C)NCCCO)ccc1O.
What is the InChIKey of 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol?
The InChIKey is IYGPRMNFJSPHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-9-8-11(4-5-12(9)16)13(17)10(2)14-6-3-7-15/h4-5,8,10,13-17H,3,6-7H2,1-2H3.
What are the key properties of 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol?
4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol has a molecular weight of 239.31 g/mol, XLogP of 1.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-hydroxy-2-(3-hydroxypropylamino)propyl]-2-methylphenol is sourced from PubChem (CID 110183946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).