4-[(6-amino-3-pyridinyl)amino]butanoic acid

C9H13N3O2 — CID 117044632

IUPAC4-[(6-amino-3-pyridinyl)amino]butanoic acid
SMILESNc1ccc(NCCCC(=O)O)cn1
InChIInChI=1S/C9H13N3O2/c10-8-4-3-7(6-12-8)11-5-1-2-9(13)14/h3-4,6,11H,1-2,5H2,(H2,10,12)(H,13,14)
InChIKeyPGVUPTRSXTZTQU-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.94
Rot. Bonds5

About 4-[(6-amino-3-pyridinyl)amino]butanoic acid

4-[(6-amino-3-pyridinyl)amino]butanoic acid (PubChem CID 117044632) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-[(6-amino-3-pyridinyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(6-amino-3-pyridinyl)amino]butanoic acid
PubChem CID117044632
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-[(6-amino-3-pyridinyl)amino]butanoic acid
SMILESNc1ccc(NCCCC(=O)O)cn1
InChIInChI=1S/C9H13N3O2/c10-8-4-3-7(6-12-8)11-5-1-2-9(13)14/h3-4,6,11H,1-2,5H2,(H2,10,12)(H,13,14)
InChIKeyPGVUPTRSXTZTQU-UHFFFAOYSA-N
XLogP0.94
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(6-amino-3-pyridinyl)amino]propyl]cyclopropanecarboxamide
CID 82331648
5-N-(4-methylpentyl)pyridine-2,5-diamine
CID 63004274
5-anilinopentanoic acid
CID 28972030
6-[(6-cyano-3-pyridinyl)amino]hexanoic acid
CID 115487217
N-[3-[(6-amino-3-pyridinyl)amino]propyl]cyclohexanecarboxamide
CID 82331650
3-[2-[(6-amino-3-pyridinyl)amino]ethyl]-1,1-dimethylurea
CID 83116884
N-[3-[(6-amino-3-pyridinyl)amino]propyl]-3,4-dimethylbenzamide
CID 82331662
4-[4-(benzenesulfonyl)anilino]butanoic acid
CID 90075907
4-[(5-chloro-2-pyridinyl)amino]butanoic acid
CID 24698899
5-N-(7-methyloctyl)pyridine-2,5-diamine
CID 107814726
4-[4-(4-chlorobenzoyl)anilino]butanoic acid
CID 14072049
5-(3-hydroxypropylamino)pyridine-2-carboxylic acid
CID 115490634

Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-3-pyridinyl)amino]butanoic acid?
The IUPAC name of 4-[(6-amino-3-pyridinyl)amino]butanoic acid (CID 117044632) is 4-[(6-amino-3-pyridinyl)amino]butanoic acid.
What is the SMILES notation for 4-[(6-amino-3-pyridinyl)amino]butanoic acid?
The canonical SMILES for 4-[(6-amino-3-pyridinyl)amino]butanoic acid is Nc1ccc(NCCCC(=O)O)cn1.
What is the InChIKey of 4-[(6-amino-3-pyridinyl)amino]butanoic acid?
The InChIKey is PGVUPTRSXTZTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-8-4-3-7(6-12-8)11-5-1-2-9(13)14/h3-4,6,11H,1-2,5H2,(H2,10,12)(H,13,14).
What are the key properties of 4-[(6-amino-3-pyridinyl)amino]butanoic acid?
4-[(6-amino-3-pyridinyl)amino]butanoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-3-pyridinyl)amino]butanoic acid is sourced from PubChem (CID 117044632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).