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

C15H23N3O2 — CID 117444735

IUPAC3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
SMILESCN1CCN(Cc2ccccc2C(N)CC(=O)O)CC1
InChIInChI=1S/C15H23N3O2/c1-17-6-8-18(9-7-17)11-12-4-2-3-5-13(12)14(16)10-15(19)20/h2-5,14H,6-11,16H2,1H3,(H,19,20)
InChIKeyFLUHBFGTOADCHM-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.91
Rot. Bonds5

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

3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid (PubChem CID 117444735) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
PubChem CID117444735
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
SMILESCN1CCN(Cc2ccccc2C(N)CC(=O)O)CC1
InChIInChI=1S/C15H23N3O2/c1-17-6-8-18(9-7-17)11-12-4-2-3-5-13(12)14(16)10-15(19)20/h2-5,14H,6-11,16H2,1H3,(H,19,20)
InChIKeyFLUHBFGTOADCHM-UHFFFAOYSA-N
XLogP0.91
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[2-(4-methylpiperazin-1-yl)phenyl]propanoic acid
CID 117413219
methyl 2-hydroxy-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]acetate
CID 117446352
2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-1-amine
CID 117372127
3-amino-3-(2-methyl-3,4-dihydro-1H-isoquinolin-8-yl)propanoic acid
CID 84796972
1-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propan-2-amine
CID 117372131
2-[(4,7-dimethyl-1,4,7-triazonan-1-yl)methyl]aniline
CID 12973962
2,2-dimethyl-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid
CID 117469358
3-cyclopropyl-3-[2-(pyrrolidin-1-ylmethyl)phenyl]propanoic acid
CID 117436283
sodium 2-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 139934477
(Z)-but-2-enedioic acid;1-methyl-4-[(2-phenylsulfanylphenyl)methyl]piperazine
CID 15945681
4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 117470899
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]butanoic acid
CID 98020260

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid (CID 117444735) is 3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid is CN1CCN(Cc2ccccc2C(N)CC(=O)O)CC1.
What is the InChIKey of 3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid?
The InChIKey is FLUHBFGTOADCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-6-8-18(9-7-17)11-12-4-2-3-5-13(12)14(16)10-15(19)20/h2-5,14H,6-11,16H2,1H3,(H,19,20).
What are the key properties of 3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid?
3-amino-3-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]propanoic acid has a molecular weight of 277.37 g/mol, XLogP of 0.91, 5 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)methyl]phenyl]propanoic acid is sourced from PubChem (CID 117444735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).