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

C16H26BrN5O2 — CID 44522509

IUPAC1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CCc1cccc(OCCCON2C(N)=NC(N)=NC2(C)C)c1
InChIInChI=1S/C16H25N5O2.BrH/c1-4-12-7-5-8-13(11-12)22-9-6-10-23-21-15(18)19-14(17)20-16(21,2)3;/h5,7-8,11H,4,6,9-10H2,1-3H3,(H4,17,18,19,20);1H
InChIKeyPCYXKGMLEPBNKA-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.21
Rot. Bonds7

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

1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 44522509) has the molecular formula C16H26BrN5O2 and a molecular weight of 400.32 g/mol. Its IUPAC name is 1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID44522509
Molecular FormulaC16H26BrN5O2
Molecular Weight400.32 g/mol
Exact Mass399.13
IUPAC Name1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CCc1cccc(OCCCON2C(N)=NC(N)=NC2(C)C)c1
InChIInChI=1S/C16H25N5O2.BrH/c1-4-12-7-5-8-13(11-12)22-9-6-10-23-21-15(18)19-14(17)20-16(21,2)3;/h5,7-8,11H,4,6,9-10H2,1-3H3,(H4,17,18,19,20);1H
InChIKeyPCYXKGMLEPBNKA-UHFFFAOYSA-N
XLogP2.21
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.21
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

6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine
CID 134116988
1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 10871077
1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 3008677
1-[3-(2-methoxy-6-propylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 44522559
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
1-(3-ethoxypropoxy)-3-ethylbenzene
CID 65178127
4-(3-ethylphenoxy)butanamide
CID 82040637
[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277
4-(3-ethylphenoxy)butanimidamide
CID 24704166
1-[3-(4-methoxyphenyl)-2-methylpropoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44523062
1-(4-bromobutoxy)-3-ethylbenzene
CID 43165198

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 44522509) is 1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CCc1cccc(OCCCON2C(N)=NC(N)=NC2(C)C)c1.
What is the InChIKey of 1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is PCYXKGMLEPBNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2.BrH/c1-4-12-7-5-8-13(11-12)22-9-6-10-23-21-15(18)19-14(17)20-16(21,2)3;/h5,7-8,11H,4,6,9-10H2,1-3H3,(H4,17,18,19,20);1H.
What are the key properties of 1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 400.32 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 44522509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).