1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

C17H27N5O — CID 15289762

IUPAC1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIInChI=1S/C17H27N5O/c1-4-5-6-7-12-23-14-10-8-13(9-11-14)22-16(19)20-15(18)21-17(22,2)3/h8-11H,4-7,12H2,1-3H3,(H4,18,19,20,21)
InChIKeyPNTYAMMBWDFQRG-UHFFFAOYSA-N
MW317.44 g/mol
LogP2.83
Rot. Bonds7

About 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine

1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 15289762) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID15289762
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1
InChIInChI=1S/C17H27N5O/c1-4-5-6-7-12-23-14-10-8-13(9-11-14)22-16(19)20-15(18)21-17(22,2)3/h8-11H,4-7,12H2,1-3H3,(H4,18,19,20,21)
InChIKeyPNTYAMMBWDFQRG-UHFFFAOYSA-N
XLogP2.83
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
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 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine (CID 15289762) is 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine is CCCCCCOc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is PNTYAMMBWDFQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-4-5-6-7-12-23-14-10-8-13(9-11-14)22-16(19)20-15(18)21-17(22,2)3/h8-11H,4-7,12H2,1-3H3,(H4,18,19,20,21).
What are the key properties of 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 317.44 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 15289762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).