2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid

C12H18N2O3 — CID 114990603

IUPAC2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C)(NCCN)C(=O)O)cc1
InChIInChI=1S/C12H18N2O3/c1-12(11(15)16,14-8-7-13)9-3-5-10(17-2)6-4-9/h3-6,14H,7-8,13H2,1-2H3,(H,15,16)
InChIKeyXZHVVOOPUZMTRZ-UHFFFAOYSA-N
MW238.29 g/mol
LogP0.54
Rot. Bonds6

About 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid

2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid (PubChem CID 114990603) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid
PubChem CID114990603
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid
SMILESCOc1ccc(C(C)(NCCN)C(=O)O)cc1
InChIInChI=1S/C12H18N2O3/c1-12(11(15)16,14-8-7-13)9-3-5-10(17-2)6-4-9/h3-6,14H,7-8,13H2,1-2H3,(H,15,16)
InChIKeyXZHVVOOPUZMTRZ-UHFFFAOYSA-N
XLogP0.54
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methoxyphenyl)-2-(propylamino)propanoic acid
CID 43754043
2-[2-(diethylamino)ethylamino]-2-(4-methoxyphenyl)propanoic acid
CID 60994370
2-(ethylamino)-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 43753875
ethyl 2-(4-methoxyphenyl)-2-(propylamino)propanoate
CID 60797164
(2S)-2-(4-methoxyphenyl)-2-(2,2,2-trichloroethoxycarbonylamino)propanoic acid
CID 169081160
2-(4-hydroxyphenyl)-2-(2-methoxyethylamino)propanoic acid
CID 62540156
2-(4-ethylphenyl)-2-(2-methoxyethylamino)propanoic acid
CID 55070744
2-acetamido-2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 63702147
2-(4-methoxyphenyl)-2-(2,2,2-trifluoroethylamino)propanamide
CID 54892605
2-(4-methoxyphenyl)-2-(2-methylanilino)propanoic acid
CID 60990825
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4-methoxyphenyl)propanoic acid
CID 163335635
2-fluoro-3-hydroxy-2-(4-methoxyphenyl)propanoic acid
CID 178069043

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid?
The IUPAC name of 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid (CID 114990603) is 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid.
What is the SMILES notation for 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid?
The canonical SMILES for 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid is COc1ccc(C(C)(NCCN)C(=O)O)cc1.
What is the InChIKey of 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid?
The InChIKey is XZHVVOOPUZMTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-12(11(15)16,14-8-7-13)9-3-5-10(17-2)6-4-9/h3-6,14H,7-8,13H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid?
2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid has a molecular weight of 238.29 g/mol, XLogP of 0.54, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethylamino)-2-(4-methoxyphenyl)propanoic acid is sourced from PubChem (CID 114990603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).