1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

C14H20ClN5O2 — CID 10871077

IUPAC1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
InChIKeyOVVMQIWOMNJQIG-UHFFFAOYSA-N
MW325.80 g/mol
LogP1.72
Rot. Bonds6

About 1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine

1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 10871077) has the molecular formula C14H20ClN5O2 and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID10871077
Molecular FormulaC14H20ClN5O2
Molecular Weight325.80 g/mol
Exact Mass325.13
IUPAC Name1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1
InChIInChI=1S/C14H20ClN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19)
InChIKeyOVVMQIWOMNJQIG-UHFFFAOYSA-N
XLogP1.72
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 51.72
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-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine (CID 10871077) is 1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine is CC1(C)N=C(N)N=C(N)N1OCCCOc1ccc(Cl)cc1.
What is the InChIKey of 1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is OVVMQIWOMNJQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O2/c1-14(2)19-12(16)18-13(17)20(14)22-9-3-8-21-11-6-4-10(15)5-7-11/h4-7H,3,8-9H2,1-2H3,(H4,16,17,18,19).
What are the key properties of 1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine?
1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 325.80 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 10871077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).