4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid

C15H23N3O2 — CID 117444732

IUPAC4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C15H23N3O2/c16-14(5-6-15(19)20)13-3-1-12(2-4-13)11-18-9-7-17-8-10-18/h1-4,14,17H,5-11,16H2,(H,19,20)
InChIKeyISIDISZTAYWVGH-UHFFFAOYSA-N
MW277.37 g/mol
LogP0.96
Rot. Bonds6

About 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid

4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid (PubChem CID 117444732) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
PubChem CID117444732
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
SMILESNC(CCC(=O)O)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C15H23N3O2/c16-14(5-6-15(19)20)13-3-1-12(2-4-13)11-18-9-7-17-8-10-18/h1-4,14,17H,5-11,16H2,(H,19,20)
InChIKeyISIDISZTAYWVGH-UHFFFAOYSA-N
XLogP0.96
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 117470899
2-hydroxy-2-[4-(piperazin-1-ylmethyl)phenyl]acetic acid
CID 117379200
3-amino-2-[4-(piperazin-1-ylmethyl)phenyl]propanoic acid
CID 117413227
4-amino-4-[4-(2,2-difluoroethyl)phenyl]butanoic acid
CID 117359457
4-amino-4-(4-piperidin-1-ylphenyl)butanoic acid
CID 117410844
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519
4-amino-4-[4-(methoxymethyl)phenyl]butanoic acid
CID 117319626
4-amino-4-[4-(3-oxopiperazin-1-yl)phenyl]butanoic acid
CID 117444269
2-[1-[4-(piperazin-1-ylmethyl)phenyl]cyclopropyl]acetic acid
CID 117438634
acetic acid;2-[4-(1,4-diazepan-1-ylmethyl)phenyl]acetic acid
CID 154911280
2-[4-(1,4-diazepan-1-ylmethyl)phenyl]propanehydrazide
CID 105351905
4-amino-4-[3-fluoro-4-(morpholin-4-ylmethyl)phenyl]butanoic acid
CID 117477615

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid?
The IUPAC name of 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid (CID 117444732) is 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid.
What is the SMILES notation for 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid?
The canonical SMILES for 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid is NC(CCC(=O)O)c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid?
The InChIKey is ISIDISZTAYWVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c16-14(5-6-15(19)20)13-3-1-12(2-4-13)11-18-9-7-17-8-10-18/h1-4,14,17H,5-11,16H2,(H,19,20).
What are the key properties of 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid?
4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid has a molecular weight of 277.37 g/mol, XLogP of 0.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid is sourced from PubChem (CID 117444732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).