3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid

C14H21N3O2 — CID 117413227

IUPAC3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C14H21N3O2/c15-9-13(14(18)19)12-3-1-11(2-4-12)10-17-7-5-16-6-8-17/h1-4,13,16H,5-10,15H2,(H,18,19)
InChIKeyCXPDVVWZZLEWLB-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.22
Rot. Bonds5

About 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid

3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid (PubChem CID 117413227) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid
PubChem CID117413227
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid
SMILESNCC(C(=O)O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C14H21N3O2/c15-9-13(14(18)19)12-3-1-11(2-4-12)10-17-7-5-16-6-8-17/h1-4,13,16H,5-10,15H2,(H,18,19)
InChIKeyCXPDVVWZZLEWLB-UHFFFAOYSA-N
XLogP0.22
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
CID 117444732
azane;1-benzylpiperazine
CID 174866973
[4-(piperazin-1-ylmethyl)phenyl]phosphane
CID 21334669
N-methyl-4-(piperazin-1-ylmethyl)benzamide
CID 82166251
2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide
CID 105351905
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
N-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetamide
CID 71111619
2-[3-(piperazin-1-ylmethyl)phenyl]propanoic acid;dihydrochloride
CID 117046322
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
2-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117438634

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid (CID 117413227) is 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid is NCC(C(=O)O)c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid?
The InChIKey is CXPDVVWZZLEWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c15-9-13(14(18)19)12-3-1-11(2-4-12)10-17-7-5-16-6-8-17/h1-4,13,16H,5-10,15H2,(H,18,19).
What are the key properties of 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid?
3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid has a molecular weight of 263.34 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 117413227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).