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

C21H32ClN5O2 — CID 44522975

IUPAC1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C21H32ClN5O2/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)
InChIKeyKVTQXHWPBVMXRK-UHFFFAOYSA-N
MW421.97 g/mol
LogP4.16
Rot. Bonds8

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

1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 44522975) has the molecular formula C21H32ClN5O2 and a molecular weight of 421.97 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID44522975
Molecular FormulaC21H32ClN5O2
Molecular Weight421.97 g/mol
Exact Mass421.22
IUPAC Name1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1OCCCCOc1ccc(Cl)cc1C1CCCCC1
InChIInChI=1S/C21H32ClN5O2/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)
InChIKeyKVTQXHWPBVMXRK-UHFFFAOYSA-N
XLogP4.16
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.97
LogP ≤ 54.16
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?
The IUPAC name of 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (CID 44522975) is 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine is 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?
The InChIKey is KVTQXHWPBVMXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O2/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).
What are the key properties of 1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
1-[4-(4-chloro-2-cyclohexylphenoxy)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 421.97 g/mol, XLogP of 4.16, 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 is sourced from PubChem (CID 44522975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).