1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

C12H26BrN5O — CID 134100560

IUPAC1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CCCCCCCON1C(N)=NC(N)=NC1(C)C
InChIInChI=1S/C12H25N5O.BrH/c1-4-5-6-7-8-9-18-17-11(14)15-10(13)16-12(17,2)3;/h4-9H2,1-3H3,(H4,13,14,15,16);1H
InChIKeyYQEKOQIRGIJMKE-UHFFFAOYSA-N
MW336.28 g/mol
LogP2.15
Rot. Bonds7

About 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 134100560) has the molecular formula C12H26BrN5O and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID134100560
Molecular FormulaC12H26BrN5O
Molecular Weight336.28 g/mol
Exact Mass335.13
IUPAC Name1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CCCCCCCON1C(N)=NC(N)=NC1(C)C
InChIInChI=1S/C12H25N5O.BrH/c1-4-5-6-7-8-9-18-17-11(14)15-10(13)16-12(17,2)3;/h4-9H2,1-3H3,(H4,13,14,15,16);1H
InChIKeyYQEKOQIRGIJMKE-UHFFFAOYSA-N
XLogP2.15
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 3008677
1-[(4-decoxyphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 3008692
1-[4-(3,4-dichlorophenyl)butoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 134110678
1-[3-(4-chlorophenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 10871077
1-[(4-ethoxyphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 134117027
1-[3-(2-methoxy-6-prop-2-enylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44522556
1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 134120422
1-[(3-fluorophenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 134126228
6,6-dimethyl-1-(naphthalen-2-ylmethoxy)-1,3,5-triazine-2,4-diamine
CID 44522348
6,6-dimethyl-1-[(2,4,5-trichlorophenoxy)methoxy]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 44523150
1-[[3-(3,4-dichlorophenyl)phenyl]methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 134117011
1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 134117018

Frequently Asked Questions

What is the IUPAC name of 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 134100560) is 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CCCCCCCON1C(N)=NC(N)=NC1(C)C.
What is the InChIKey of 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is YQEKOQIRGIJMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N5O.BrH/c1-4-5-6-7-8-9-18-17-11(14)15-10(13)16-12(17,2)3;/h4-9H2,1-3H3,(H4,13,14,15,16);1H.
What are the key properties of 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 336.28 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptoxy-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 134100560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).