2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol

C12H22ClN5O — CID 3107856

IUPAC2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol
SMILESCCCCCCCNc1nc(Cl)nc(NCCO)n1
InChIInChI=1S/C12H22ClN5O/c1-2-3-4-5-6-7-14-11-16-10(13)17-12(18-11)15-8-9-19/h19H,2-9H2,1H3,(H2,14,15,16,17,18)
InChIKeyQYBXXSSKHWCCNS-UHFFFAOYSA-N
MW287.80 g/mol
LogP2.31
Rot. Bonds10

About 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol

2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol (PubChem CID 3107856) has the molecular formula C12H22ClN5O and a molecular weight of 287.80 g/mol. Its IUPAC name is 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol
PubChem CID3107856
Molecular FormulaC12H22ClN5O
Molecular Weight287.80 g/mol
Exact Mass287.15
IUPAC Name2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol
SMILESCCCCCCCNc1nc(Cl)nc(NCCO)n1
InChIInChI=1S/C12H22ClN5O/c1-2-3-4-5-6-7-14-11-16-10(13)17-12(18-11)15-8-9-19/h19H,2-9H2,1H3,(H2,14,15,16,17,18)
InChIKeyQYBXXSSKHWCCNS-UHFFFAOYSA-N
XLogP2.31
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.80
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol?
The IUPAC name of 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol (CID 3107856) is 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol.
What is the SMILES notation for 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol?
The canonical SMILES for 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol is CCCCCCCNc1nc(Cl)nc(NCCO)n1.
What is the InChIKey of 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol?
The InChIKey is QYBXXSSKHWCCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClN5O/c1-2-3-4-5-6-7-14-11-16-10(13)17-12(18-11)15-8-9-19/h19H,2-9H2,1H3,(H2,14,15,16,17,18).
What are the key properties of 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol?
2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol has a molecular weight of 287.80 g/mol, XLogP of 2.31, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(heptylamino)-1,3,5-triazin-2-yl]amino]ethanol is sourced from PubChem (CID 3107856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).