3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid

C15H21N3O2 — CID 61443681

IUPAC3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C15H21N3O2/c16-13-9-12(15(19)20)3-4-14(13)18-7-5-17(6-8-18)10-11-1-2-11/h3-4,9,11H,1-2,5-8,10,16H2,(H,19,20)
InChIKeyGXLBBYHCJFYLEO-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.50
Rot. Bonds4

About 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid

3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid (PubChem CID 61443681) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid
PubChem CID61443681
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)ccc1N1CCN(CC2CC2)CC1
InChIInChI=1S/C15H21N3O2/c16-13-9-12(15(19)20)3-4-14(13)18-7-5-17(6-8-18)10-11-1-2-11/h3-4,9,11H,1-2,5-8,10,16H2,(H,19,20)
InChIKeyGXLBBYHCJFYLEO-UHFFFAOYSA-N
XLogP1.50
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-3-[4-(cyclopropylmethyl)piperazin-1-yl]benzamide
CID 63356184
4-(4-acetylpiperazin-1-yl)-3-aminobenzoic acid
CID 54888081
3-amino-4-(3-methylazetidin-1-yl)benzoic acid
CID 79688779
3-amino-4-[4-(2,5-dimethylphenyl)piperazin-1-yl]benzoic acid
CID 53214082
3-amino-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoic acid
CID 63174789
3-amino-4-(3-carbamoylpiperidin-1-yl)benzoic acid
CID 54888911
2-[4-(cyclohexylmethyl)piperazin-1-yl]aniline
CID 28800779
4-[4-(cyclopropylmethyl)piperazin-1-yl]-3-fluorobenzenecarboximidamide
CID 61441546
3-amino-N-cyclopropyl-4-pyrrolidin-1-ylbenzamide
CID 100632231
5-bromo-2-[4-(cyclopropylmethyl)piperazin-1-yl]benzonitrile
CID 112694683
1-[2-amino-5-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanone
CID 104612490
3-amino-N-ethyl-4-(4-ethylpiperazin-1-yl)benzamide
CID 83000329

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid (CID 61443681) is 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid is Nc1cc(C(=O)O)ccc1N1CCN(CC2CC2)CC1.
What is the InChIKey of 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid?
The InChIKey is GXLBBYHCJFYLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-13-9-12(15(19)20)3-4-14(13)18-7-5-17(6-8-18)10-11-1-2-11/h3-4,9,11H,1-2,5-8,10,16H2,(H,19,20).
What are the key properties of 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid?
3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid has a molecular weight of 275.35 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[4-(cyclopropylmethyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 61443681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).