1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

C17H30ClNO3 — CID 70389408

IUPAC1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CC(O)N(C)C.Cl
InChIInChI=1S/C13H18O2.C4H11NO.ClH/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-4(6)5(2)3;/h4-7,9-10H,8H2,1-3H3,(H,14,15);4,6H,1-3H3;1H
InChIKeyFUHGWYJJGXSHBF-UHFFFAOYSA-N
MW331.88 g/mol
LogP3.38
Rot. Bonds5

About 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride

1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride (PubChem CID 70389408) has the molecular formula C17H30ClNO3 and a molecular weight of 331.88 g/mol. Its IUPAC name is 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride.

Molecular Properties

Compound Name1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
PubChem CID70389408
Molecular FormulaC17H30ClNO3
Molecular Weight331.88 g/mol
Exact Mass331.19
IUPAC Name1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
SMILESCC(C)Cc1ccc(C(C)C(=O)O)cc1.CC(O)N(C)C.Cl
InChIInChI=1S/C13H18O2.C4H11NO.ClH/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-4(6)5(2)3;/h4-7,9-10H,8H2,1-3H3,(H,14,15);4,6H,1-3H3;1H
InChIKeyFUHGWYJJGXSHBF-UHFFFAOYSA-N
XLogP3.38
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.88
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 67811141
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Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride?
The IUPAC name of 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride (CID 70389408) is 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride.
What is the SMILES notation for 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride?
The canonical SMILES for 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride is CC(C)Cc1ccc(C(C)C(=O)O)cc1.CC(O)N(C)C.Cl.
What is the InChIKey of 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride?
The InChIKey is FUHGWYJJGXSHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2.C4H11NO.ClH/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-4(6)5(2)3;/h4-7,9-10H,8H2,1-3H3,(H,14,15);4,6H,1-3H3;1H.
What are the key properties of 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride?
1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride has a molecular weight of 331.88 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)ethanol;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride is sourced from PubChem (CID 70389408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).