4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine

C19H35ClN4O — CID 137497515

IUPAC4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCNc1nc(Cl)nc(OCCCCCCCC)n1
InChIInChI=1S/C19H35ClN4O/c1-3-5-7-9-11-13-15-21-18-22-17(20)23-19(24-18)25-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,21,22,23,24)
InChIKeyYPVGNNHLHDVSKG-UHFFFAOYSA-N
MW370.97 g/mol
LogP6.04
Rot. Bonds16

About 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine

4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine (PubChem CID 137497515) has the molecular formula C19H35ClN4O and a molecular weight of 370.97 g/mol. Its IUPAC name is 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine
PubChem CID137497515
Molecular FormulaC19H35ClN4O
Molecular Weight370.97 g/mol
Exact Mass370.25
IUPAC Name4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine
SMILESCCCCCCCCNc1nc(Cl)nc(OCCCCCCCC)n1
InChIInChI=1S/C19H35ClN4O/c1-3-5-7-9-11-13-15-21-18-22-17(20)23-19(24-18)25-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,21,22,23,24)
InChIKeyYPVGNNHLHDVSKG-UHFFFAOYSA-N
XLogP6.04
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.97
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine (CID 137497515) is 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine is CCCCCCCCNc1nc(Cl)nc(OCCCCCCCC)n1.
What is the InChIKey of 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine?
The InChIKey is YPVGNNHLHDVSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35ClN4O/c1-3-5-7-9-11-13-15-21-18-22-17(20)23-19(24-18)25-16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,21,22,23,24).
What are the key properties of 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine?
4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine has a molecular weight of 370.97 g/mol, XLogP of 6.04, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-octoxy-N-octyl-1,3,5-triazin-2-amine is sourced from PubChem (CID 137497515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).