6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine

C21H27N5O2 — CID 134116988

IUPAC6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1OCc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C21H27N5O2/c1-21(2)25-19(22)24-20(23)26(21)28-15-17-10-6-12-18(14-17)27-13-7-11-16-8-4-3-5-9-16/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3,(H4,22,23,24,25)
InChIKeyRJOOZKRDRPEFTK-UHFFFAOYSA-N
MW381.48 g/mol
LogP2.81
Rot. Bonds8

About 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine

6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine (PubChem CID 134116988) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine
PubChem CID134116988
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine
SMILESCC1(C)N=C(N)N=C(N)N1OCc1cccc(OCCCc2ccccc2)c1
InChIInChI=1S/C21H27N5O2/c1-21(2)25-19(22)24-20(23)26(21)28-15-17-10-6-12-18(14-17)27-13-7-11-16-8-4-3-5-9-16/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3,(H4,22,23,24,25)
InChIKeyRJOOZKRDRPEFTK-UHFFFAOYSA-N
XLogP2.81
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.81
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-phenylpropoxy)-1,3,5-triazine-2,4-diamine;hydrobromide
CID 134114490
1-[3-(3-ethylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
CID 44522509
6,6-dimethyl-1-[(4-phenoxyphenyl)methoxy]-1,3,5-triazine-2,4-diamine
CID 134107004
5-[3-(3-phenylpropoxy)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374590
6,6-dimethyl-1-(4-phenylbutan-2-yloxy)-1,3,5-triazine-2,4-diamine;hydrobromide
CID 134120413
1-[3-(2-methoxy-6-propylphenoxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 44522559
1-[[3-(3-phenylpropoxy)phenyl]methyl]pyrazole
CID 141063821
(1R)-1-[3-(4-phenylbutoxy)phenyl]ethanamine
CID 104893811
3-phenylpropyl 2-(3-aminophenoxy)acetate
CID 61321902
dimethyl-[3-(3-phenylpropoxy)phenyl]borane;methane
CID 159529866
[3-(3-pyridin-4-ylpropoxy)phenyl]methanamine
CID 102814568
2-[3-(3-phenylpropoxy)phenyl]ethyl methanesulfonate
CID 166852180

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine (CID 134116988) is 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine is CC1(C)N=C(N)N=C(N)N1OCc1cccc(OCCCc2ccccc2)c1.
What is the InChIKey of 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine?
The InChIKey is RJOOZKRDRPEFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-21(2)25-19(22)24-20(23)26(21)28-15-17-10-6-12-18(14-17)27-13-7-11-16-8-4-3-5-9-16/h3-6,8-10,12,14H,7,11,13,15H2,1-2H3,(H4,22,23,24,25).
What are the key properties of 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine?
6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine has a molecular weight of 381.48 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-[[3-(3-phenylpropoxy)phenyl]methoxy]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 134116988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).