2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride

C14H22ClNO4 — CID 163331555

IUPAC2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride
SMILESCCCOc1ccc(CNC(C)C(=O)O)cc1OC.Cl
InChIInChI=1S/C14H21NO4.ClH/c1-4-7-19-12-6-5-11(8-13(12)18-3)9-15-10(2)14(16)17;/h5-6,8,10,15H,4,7,9H2,1-3H3,(H,16,17);1H
InChIKeyJFOMPCKHYWGZNL-UHFFFAOYSA-N
MW303.79 g/mol
LogP2.47
Rot. Bonds8

About 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride

2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride (PubChem CID 163331555) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride
PubChem CID163331555
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Name2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride
SMILESCCCOc1ccc(CNC(C)C(=O)O)cc1OC.Cl
InChIInChI=1S/C14H21NO4.ClH/c1-4-7-19-12-6-5-11(8-13(12)18-3)9-15-10(2)14(16)17;/h5-6,8,10,15H,4,7,9H2,1-3H3,(H,16,17);1H
InChIKeyJFOMPCKHYWGZNL-UHFFFAOYSA-N
XLogP2.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid
CID 57411910
(2R)-2-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 95003448
2-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylamino]propanoic acid
CID 66527971
2-amino-N-[(4-butoxy-3-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119284589
2-[(3,4-dimethoxyphenyl)methylamino]-3-hydroxybutanoic acid
CID 82364254
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 75494674
2-[(3-ethoxy-4-propoxyphenyl)methylamino]butanoic acid
CID 82364745
2-[(3-methoxy-4-propoxyphenyl)methylamino]ethanol
CID 29225754
(2R)-2-[(4-cyano-3-methoxyphenyl)methylamino]propanoic acid
CID 106792601
N-[(2S)-butan-2-yl]-2-(3-methoxy-4-propoxyphenyl)acetamide
CID 2220291
2-[(3,4-dimethoxyphenyl)methylamino]-N-methylpropanamide
CID 43400841
2-[(3,4-dimethoxyphenyl)methylamino]butanoic acid
CID 64668160

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride (CID 163331555) is 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride is CCCOc1ccc(CNC(C)C(=O)O)cc1OC.Cl.
What is the InChIKey of 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride?
The InChIKey is JFOMPCKHYWGZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4.ClH/c1-4-7-19-12-6-5-11(8-13(12)18-3)9-15-10(2)14(16)17;/h5-6,8,10,15H,4,7,9H2,1-3H3,(H,16,17);1H.
What are the key properties of 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride?
2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride has a molecular weight of 303.79 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxy-4-propoxyphenyl)methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 163331555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).