1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

C21H28ClN5O2 — CID 44522929

IUPAC1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1OCCCCCCOc1ccc(Cl)c2ccccc12
InChIInChI=1S/C21H28ClN5O2/c1-21(2)26-19(23)25-20(24)27(21)29-14-8-4-3-7-13-28-18-12-11-17(22)15-9-5-6-10-16(15)18/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H4,23,24,25,26)
InChIKeyXYMMWZZKFMITET-UHFFFAOYSA-N
MW417.94 g/mol
LogP4.05
Rot. Bonds9

About 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 44522929) has the molecular formula C21H28ClN5O2 and a molecular weight of 417.94 g/mol. Its IUPAC name is 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID44522929
Molecular FormulaC21H28ClN5O2
Molecular Weight417.94 g/mol
Exact Mass417.19
IUPAC Name1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1OCCCCCCOc1ccc(Cl)c2ccccc12
InChIInChI=1S/C21H28ClN5O2/c1-21(2)26-19(23)25-20(24)27(21)29-14-8-4-3-7-13-28-18-12-11-17(22)15-9-5-6-10-16(15)18/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H4,23,24,25,26)
InChIKeyXYMMWZZKFMITET-UHFFFAOYSA-N
XLogP4.05
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (CID 44522929) is 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine is CC1(C)N=C(N)N=C(N)N1OCCCCCCOc1ccc(Cl)c2ccccc12.
What is the InChIKey of 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is XYMMWZZKFMITET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O2/c1-21(2)26-19(23)25-20(24)27(21)29-14-8-4-3-7-13-28-18-12-11-17(22)15-9-5-6-10-16(15)18/h5-6,9-12H,3-4,7-8,13-14H2,1-2H3,(H4,23,24,25,26).
What are the key properties of 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 417.94 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloronaphthalen-1-yl)oxyhexoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 44522929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).