1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

C21H33BrClN5O2 — CID 44522974

IUPAC1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C21H32ClN5O2.BrH/c1-21(2)26-19(23)25-20(24)27(21)29-13-7-6-12-28-18-11-10-16(22)14-17(18)15-8-4-3-5-9-15;/h10-11,14-15H,3-9,12-13H2,1-2H3,(H4,23,24,25,26);1H
InChIKeyPSOFOKGDKAFXGA-UHFFFAOYSA-N
MW502.89 g/mol
LogP4.74
Rot. Bonds8

About 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 44522974) has the molecular formula C21H33BrClN5O2 and a molecular weight of 502.89 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID44522974
Molecular FormulaC21H33BrClN5O2
Molecular Weight502.89 g/mol
Exact Mass501.15
IUPAC Name1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C21H32ClN5O2.BrH/c1-21(2)26-19(23)25-20(24)27(21)29-13-7-6-12-28-18-11-10-16(22)14-17(18)15-8-4-3-5-9-15;/h10-11,14-15H,3-9,12-13H2,1-2H3,(H4,23,24,25,26);1H
InChIKeyPSOFOKGDKAFXGA-UHFFFAOYSA-N
XLogP4.74
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.89
LogP ≤ 54.74
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-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 44522974) is 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(Cl)cc1C1CCCCC1.
What is the InChIKey of 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is PSOFOKGDKAFXGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O2.BrH/c1-21(2)26-19(23)25-20(24)27(21)29-13-7-6-12-28-18-11-10-16(22)14-17(18)15-8-4-3-5-9-15;/h10-11,14-15H,3-9,12-13H2,1-2H3,(H4,23,24,25,26);1H.
What are the key properties of 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 502.89 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 44522974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).