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

C22H31BrN6O — CID 162676569

IUPAC1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H30N6O.BrH/c1-22(2)26-20(23)25-21(24)28(22)29-15-9-14-27(16-18-10-5-3-6-11-18)17-19-12-7-4-8-13-19;/h3-8,10-13H,9,14-17H2,1-2H3,(H4,23,24,25,26);1H
InChIKeyXELALQZSZTWFHR-UHFFFAOYSA-N
MW475.44 g/mol
LogP3.27
Rot. Bonds9

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

1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 162676569) has the molecular formula C22H31BrN6O and a molecular weight of 475.44 g/mol. Its IUPAC name is 1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID162676569
Molecular FormulaC22H31BrN6O
Molecular Weight475.44 g/mol
Exact Mass474.17
IUPAC Name1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCN(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H30N6O.BrH/c1-22(2)26-20(23)25-21(24)28(22)29-15-9-14-27(16-18-10-5-3-6-11-18)17-19-12-7-4-8-13-19;/h3-8,10-13H,9,14-17H2,1-2H3,(H4,23,24,25,26);1H
InChIKeyXELALQZSZTWFHR-UHFFFAOYSA-N
XLogP3.27
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.44
LogP ≤ 53.27
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-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 162676569) is 1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCCCN(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of 1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is XELALQZSZTWFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O.BrH/c1-22(2)26-20(23)25-21(24)28(22)29-15-9-14-27(16-18-10-5-3-6-11-18)17-19-12-7-4-8-13-19;/h3-8,10-13H,9,14-17H2,1-2H3,(H4,23,24,25,26);1H.
What are the key properties of 1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 475.44 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dibenzylamino)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 162676569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).