1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

C17H26BrN5O2 — CID 134120422

IUPAC1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc2c1CCC2
InChIInChI=1S/C17H25N5O2.BrH/c1-17(2)21-15(18)20-16(19)22(17)24-11-5-10-23-14-9-4-7-12-6-3-8-13(12)14;/h4,7,9H,3,5-6,8,10-11H2,1-2H3,(H4,18,19,20,21);1H
InChIKeyUXXXYJYYUWHLOP-UHFFFAOYSA-N
MW412.33 g/mol
LogP2.13
Rot. Bonds6

About 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 134120422) has the molecular formula C17H26BrN5O2 and a molecular weight of 412.33 g/mol. Its IUPAC name is 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID134120422
Molecular FormulaC17H26BrN5O2
Molecular Weight412.33 g/mol
Exact Mass411.13
IUPAC Name1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc2c1CCC2
InChIInChI=1S/C17H25N5O2.BrH/c1-17(2)21-15(18)20-16(19)22(17)24-11-5-10-23-14-9-4-7-12-6-3-8-13(12)14;/h4,7,9H,3,5-6,8,10-11H2,1-2H3,(H4,18,19,20,21);1H
InChIKeyUXXXYJYYUWHLOP-UHFFFAOYSA-N
XLogP2.13
TPSA98.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 134120422) is 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCCCOc1cccc2c1CCC2.
What is the InChIKey of 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is UXXXYJYYUWHLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.BrH/c1-17(2)21-15(18)20-16(19)22(17)24-11-5-10-23-14-9-4-7-12-6-3-8-13(12)14;/h4,7,9H,3,5-6,8,10-11H2,1-2H3,(H4,18,19,20,21);1H.
What are the key properties of 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 412.33 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dihydro-1H-inden-4-yloxy)propoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 134120422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).