2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid

C15H24N2O3 — CID 170880144

IUPAC2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(CC(N)C(=O)O)cc1CN(C)C
InChIInChI=1S/C15H24N2O3/c1-4-7-20-14-6-5-11(9-13(16)15(18)19)8-12(14)10-17(2)3/h5-6,8,13H,4,7,9-10,16H2,1-3H3,(H,18,19)
InChIKeyOCTPTRTXVJBUJV-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.49
Rot. Bonds8

About 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid

2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid (PubChem CID 170880144) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid
PubChem CID170880144
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid
SMILESCCCOc1ccc(CC(N)C(=O)O)cc1CN(C)C
InChIInChI=1S/C15H24N2O3/c1-4-7-20-14-6-5-11(9-13(16)15(18)19)8-12(14)10-17(2)3/h5-6,8,13H,4,7,9-10,16H2,1-3H3,(H,18,19)
InChIKeyOCTPTRTXVJBUJV-UHFFFAOYSA-N
XLogP1.49
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(3-ethoxy-4-propoxyphenyl)propanoic acid
CID 170879715
2-amino-3-[3-(imidazol-1-ylmethyl)-4-propoxyphenyl]propanoic acid
CID 170880143
2-amino-3-[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]propanoic acid
CID 3897212
2-amino-3-(4-ethoxy-3-methoxyphenyl)propanoic acid
CID 54846805
2-amino-3-(3,5-dihydroxy-4-propoxyphenyl)propanoic acid
CID 126487984
2-amino-3-(5-amino-2-octoxyphenyl)propanoic acid
CID 21127243
3-[3-(diethylaminomethyl)-4-propoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 165343065
2-amino-N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119835445
2-amino-3-[3,4-bis(carboxymethyl)phenyl]propanoic acid;hydrochloride
CID 138399318
2-amino-3-(4-cyclopentyloxy-3-ethoxyphenyl)propanoic acid
CID 170879775
(2S)-2-amino-3-(3,4-dimethoxyphenyl)propanoic acid;2-[amino(methyl)amino]propanoic acid
CID 91873500
(2S)-2-amino-3-(4-undecoxyphenyl)propanoic acid
CID 102330984

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid?
The IUPAC name of 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid (CID 170880144) is 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid?
The canonical SMILES for 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid is CCCOc1ccc(CC(N)C(=O)O)cc1CN(C)C.
What is the InChIKey of 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid?
The InChIKey is OCTPTRTXVJBUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-4-7-20-14-6-5-11(9-13(16)15(18)19)8-12(14)10-17(2)3/h5-6,8,13H,4,7,9-10,16H2,1-3H3,(H,18,19).
What are the key properties of 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid?
2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid has a molecular weight of 280.37 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-[(dimethylamino)methyl]-4-propoxyphenyl]propanoic acid is sourced from PubChem (CID 170880144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).