2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid

C14H21N3O2 — CID 60989507

IUPAC2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
SMILESCC(C)N1CCN(c2ccc(N)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H21N3O2/c1-10(2)16-5-7-17(8-6-16)11-3-4-13(15)12(9-11)14(18)19/h3-4,9-10H,5-8,15H2,1-2H3,(H,18,19)
InChIKeyROXHILATEWDGKX-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.50
Rot. Bonds3

About 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid

2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid (PubChem CID 60989507) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
PubChem CID60989507
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid
SMILESCC(C)N1CCN(c2ccc(N)c(C(=O)O)c2)CC1
InChIInChI=1S/C14H21N3O2/c1-10(2)16-5-7-17(8-6-16)11-3-4-13(15)12(9-11)14(18)19/h3-4,9-10H,5-8,15H2,1-2H3,(H,18,19)
InChIKeyROXHILATEWDGKX-UHFFFAOYSA-N
XLogP1.50
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-(3,4,5-trimethylpiperazin-1-yl)benzoic acid
CID 114539657
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
1-(2-amino-5-piperazin-1-ylphenyl)ethanone
CID 104612700
1-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid
CID 117466052
2-bromo-4-(4-propan-2-ylpiperazin-1-yl)benzenecarbothioamide
CID 107277398
1-[2-amino-5-(4-methylsulfonylpiperazin-1-yl)phenyl]ethanone
CID 104612778
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzoic acid
CID 60990150
2-amino-N-methyl-4-(4-propan-2-ylpiperazin-1-yl)benzenesulfonamide
CID 80641354
4-(4-propan-2-ylpiperazin-1-yl)-2-propoxyaniline
CID 63669983
2-amino-5-(azepan-1-yl)benzamide
CID 61313055
1-[4-(4-amino-3-fluorophenyl)piperazin-1-yl]ethanol
CID 118163026
1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
CID 104612490

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid?
The IUPAC name of 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid (CID 60989507) is 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid?
The canonical SMILES for 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid is CC(C)N1CCN(c2ccc(N)c(C(=O)O)c2)CC1.
What is the InChIKey of 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid?
The InChIKey is ROXHILATEWDGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(2)16-5-7-17(8-6-16)11-3-4-13(15)12(9-11)14(18)19/h3-4,9-10H,5-8,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid?
2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-propan-2-ylpiperazin-1-yl)benzoic acid is sourced from PubChem (CID 60989507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).