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

C14H21BrClN5O2 — CID 44523121

IUPAC1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(Cl)c1
InChIInChI=1S/C14H20ClN5O2.BrH/c1-14(2)19-12(16)18-13(17)20(14)22-8-4-7-21-11-6-3-5-10(15)9-11;/h3,5-6,9H,4,7-8H2,1-2H3,(H4,16,17,18,19);1H
InChIKeyFSVDYMTVSPDVQI-UHFFFAOYSA-N
MW406.71 g/mol
LogP2.30
Rot. Bonds6

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

1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 44523121) has the molecular formula C14H21BrClN5O2 and a molecular weight of 406.71 g/mol. Its IUPAC name is 1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID44523121
Molecular FormulaC14H21BrClN5O2
Molecular Weight406.71 g/mol
Exact Mass405.06
IUPAC Name1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(Cl)c1
InChIInChI=1S/C14H20ClN5O2.BrH/c1-14(2)19-12(16)18-13(17)20(14)22-8-4-7-21-11-6-3-5-10(15)9-11;/h3,5-6,9H,4,7-8H2,1-2H3,(H4,16,17,18,19);1H
InChIKeyFSVDYMTVSPDVQI-UHFFFAOYSA-N
XLogP2.30
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.71
LogP ≤ 52.30
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-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 44523121) is 1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc(Cl)c1.
What is the InChIKey of 1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is FSVDYMTVSPDVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN5O2.BrH/c1-14(2)19-12(16)18-13(17)20(14)22-8-4-7-21-11-6-3-5-10(15)9-11;/h3,5-6,9H,4,7-8H2,1-2H3,(H4,16,17,18,19);1H.
What are the key properties of 1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 406.71 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 44523121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).