2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride

C15H24ClNO3 — CID 119912610

IUPAC2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CCCOCCc1ccccc1.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-13(15(17)18)16(2)10-6-11-19-12-9-14-7-4-3-5-8-14;/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,17,18);1H
InChIKeyLGDJDYLTKYBBKV-UHFFFAOYSA-N
MW301.81 g/mol
LogP2.46
Rot. Bonds9

About 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride

2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride (PubChem CID 119912610) has the molecular formula C15H24ClNO3 and a molecular weight of 301.81 g/mol. Its IUPAC name is 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride
PubChem CID119912610
Molecular FormulaC15H24ClNO3
Molecular Weight301.81 g/mol
Exact Mass301.14
IUPAC Name2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)CCCOCCc1ccccc1.Cl
InChIInChI=1S/C15H23NO3.ClH/c1-13(15(17)18)16(2)10-6-11-19-12-9-14-7-4-3-5-8-14;/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,17,18);1H
InChIKeyLGDJDYLTKYBBKV-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.81
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-N-[3-(2-phenylethoxy)propyl]propanamide
CID 119298276
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid;hydrochloride
CID 119913768
N,N-dimethyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70682052
2-[methyl(2-phenylethyl)amino]-1-phenylpropan-1-one
CID 65487247
2-[2-(4-methoxyphenyl)ethyl-methylamino]propanoic acid
CID 62638720
2-[methyl(3-naphthalen-1-ylpropyl)amino]propanoic acid;hydrochloride
CID 119913312
2-methyl-3-(methylamino)-N-[3-(2-phenylethoxy)propyl]propanamide;hydrochloride
CID 119739688
N-benzyl-N-methyl-2-(3-phenylpropoxy)ethanamine;oxalic acid
CID 70694657
2-[methyl(2-phenylethyl)amino]propanamide
CID 47280413
tert-butyl N-(2-hydroxyethyl)-N-[3-(2-phenylethoxy)propyl]carbamate
CID 68958557
2-[cyclopropyl(3-phenylpropyl)amino]propanoic acid
CID 122083043
3-[4-(2-phenylethoxy)butanoylamino]butanoic acid
CID 119220650

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride?
The IUPAC name of 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride (CID 119912610) is 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)CCCOCCc1ccccc1.Cl.
What is the InChIKey of 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride?
The InChIKey is LGDJDYLTKYBBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3.ClH/c1-13(15(17)18)16(2)10-6-11-19-12-9-14-7-4-3-5-8-14;/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,17,18);1H.
What are the key properties of 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride?
2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride has a molecular weight of 301.81 g/mol, XLogP of 2.46, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[3-(2-phenylethoxy)propyl]amino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).