2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid

C13H23N5O2 — CID 70560207

IUPAC2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCCCCCCCNc1ncnc(NCC(=O)O)n1
InChIInChI=1S/C13H23N5O2/c1-2-3-4-5-6-7-8-14-12-16-10-17-13(18-12)15-9-11(19)20/h10H,2-9H2,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyHKWKZYPLWAHFGS-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.14
Rot. Bonds11

About 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid

2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid (PubChem CID 70560207) has the molecular formula C13H23N5O2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid
PubChem CID70560207
Molecular FormulaC13H23N5O2
Molecular Weight281.36 g/mol
Exact Mass281.19
IUPAC Name2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid
SMILESCCCCCCCCNc1ncnc(NCC(=O)O)n1
InChIInChI=1S/C13H23N5O2/c1-2-3-4-5-6-7-8-14-12-16-10-17-13(18-12)15-9-11(19)20/h10H,2-9H2,1H3,(H,19,20)(H2,14,15,16,17,18)
InChIKeyHKWKZYPLWAHFGS-UHFFFAOYSA-N
XLogP2.14
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic 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

2-N-pentyl-1,3,5-triazine-2,4-diamine
CID 11972201
[[4-(hydroxymethylamino)-6-(octadecylamino)-1,3,5-triazin-2-yl]amino]methanol
CID 158284929
4-methyl-N-octylpyrimidin-2-amine
CID 115568939
2-N,4-N-didecyl-1,3,5-triazine-2,4,6-triamine
CID 68586329
4-N,6-N-dihexylpyrimidine-4,6-diamine
CID 2747970
6-[[4-(5-carboxypentylamino)-6-ethoxy-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 19427575
6-(nonylamino)pyridine-3-carboxylic acid
CID 20503604
6-[[4-(5-carboxypentylamino)-6-[(2-hydroxyethylamino)-pentylamino]-1,3,5-triazin-2-yl]amino]hexanoic acid
CID 67705069
2-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(tetradecylamino)butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]butylamino]acetic acid
CID 175074033
5-methyl-N-octylpyrimidin-2-amine
CID 115568974
sodium;2-(hexadecylamino)acetic acid;hydride
CID 174739572
2-[2-[2-(hexadecylamino)ethylamino]ethylamino]acetic acid
CID 10091506

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The IUPAC name of 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid (CID 70560207) is 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The canonical SMILES for 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid is CCCCCCCCNc1ncnc(NCC(=O)O)n1.
What is the InChIKey of 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
The InChIKey is HKWKZYPLWAHFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O2/c1-2-3-4-5-6-7-8-14-12-16-10-17-13(18-12)15-9-11(19)20/h10H,2-9H2,1H3,(H,19,20)(H2,14,15,16,17,18).
What are the key properties of 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid?
2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid has a molecular weight of 281.36 g/mol, XLogP of 2.14, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(octylamino)-1,3,5-triazin-2-yl]amino]acetic acid is sourced from PubChem (CID 70560207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).