3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid

C14H21N3O2 — CID 117413219

IUPAC3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2ccccc2C(N)CC(=O)O)CC1
InChIInChI=1S/C14H21N3O2/c1-16-6-8-17(9-7-16)13-5-3-2-4-11(13)12(15)10-14(18)19/h2-5,12H,6-10,15H2,1H3,(H,18,19)
InChIKeyCOZOJDXVYXPFDU-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.91
Rot. Bonds4

About 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid

3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid (PubChem CID 117413219) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
PubChem CID117413219
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
SMILESCN1CCN(c2ccccc2C(N)CC(=O)O)CC1
InChIInChI=1S/C14H21N3O2/c1-16-6-8-17(9-7-16)13-5-3-2-4-11(13)12(15)10-14(18)19/h2-5,12H,6-10,15H2,1H3,(H,18,19)
InChIKeyCOZOJDXVYXPFDU-UHFFFAOYSA-N
XLogP0.91
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-(2-piperidin-1-ylphenyl)propanoic acid
CID 117374279
1-[2-(4-methylpiperazin-1-yl)phenyl]ethane-1,2-diamine
CID 77131318
(1R)-1-[2-(4-methylpiperazin-1-yl)phenyl]ethane-1,2-diamine
CID 66517945
3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117444735
3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
CID 84796972
(1R)-1-[2-(4-methylpiperazin-1-yl)phenyl]ethanol
CID 78939148
3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 28807045
3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731
(4S)-4-amino-4-[2-(4-hydroxypiperidin-1-yl)phenyl]butanoic acid
CID 67452418
3-amino-3-(4-methyl-2-morpholin-4-ylphenyl)propanoic acid
CID 117115891
4-amino-4-[2-(4-methyl-3,5-dioxopiperazin-1-yl)phenyl]butanoic acid
CID 117490624
1-[2-(4-ethylpiperazin-1-yl)phenyl]propan-1-amine
CID 112677803

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid (CID 117413219) is 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid is CN1CCN(c2ccccc2C(N)CC(=O)O)CC1.
What is the InChIKey of 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
The InChIKey is COZOJDXVYXPFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-6-8-17(9-7-16)13-5-3-2-4-11(13)12(15)10-14(18)19/h2-5,12H,6-10,15H2,1H3,(H,18,19).
What are the key properties of 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid?
3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid is sourced from PubChem (CID 117413219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).