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

C14H20BrCl2N5O2 — CID 44523002

IUPAC1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2N5O2.BrH/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-8-9(15)4-5-10(11)16;/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20);1H
InChIKeyYDRFQNIIDKHUQN-UHFFFAOYSA-N
MW441.16 g/mol
LogP2.95
Rot. Bonds6

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

1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 44523002) has the molecular formula C14H20BrCl2N5O2 and a molecular weight of 441.16 g/mol. Its IUPAC name is 1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID44523002
Molecular FormulaC14H20BrCl2N5O2
Molecular Weight441.16 g/mol
Exact Mass439.02
IUPAC Name1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2N5O2.BrH/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-8-9(15)4-5-10(11)16;/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20);1H
InChIKeyYDRFQNIIDKHUQN-UHFFFAOYSA-N
XLogP2.95
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.16
LogP ≤ 52.95
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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Related Compounds

CID 121750
CID 121750
CID 121749
CID 121749
CID 46829298
CID 46829298
CID 44522917
CID 44522917
CID 44522964
CID 44522964
CID 44523026
CID 44523026
CID 44523087
CID 44523087
CID 44523090
CID 44523090
CID 44523121
CID 44523121
CID 44523149
CID 44523149
CID 44523161
CID 44523161
CID 134135469
CID 134135469

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 44523002) is 1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCCCOc1cc(Cl)ccc1Cl.
What is the InChIKey of 1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is YDRFQNIIDKHUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N5O2.BrH/c1-14(2)20-12(17)19-13(18)21(14)23-7-3-6-22-11-8-9(15)4-5-10(11)16;/h4-5,8H,3,6-7H2,1-2H3,(H4,17,18,19,20);1H.
What are the key properties of 1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 441.16 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,5-dichlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 44523002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).