5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine

C11H12BrN5O — CID 57313421

IUPAC5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine
SMILESNc1cc(N)c(-c2ncncn2)c(OCCBr)c1
InChIInChI=1S/C11H12BrN5O/c12-1-2-18-9-4-7(13)3-8(14)10(9)11-16-5-15-6-17-11/h3-6H,1-2,13-14H2
InChIKeyAWGMFMUJMOPFCF-UHFFFAOYSA-N
MW310.16 g/mol
LogP1.48
Rot. Bonds4

About 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine

5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine (PubChem CID 57313421) has the molecular formula C11H12BrN5O and a molecular weight of 310.16 g/mol. Its IUPAC name is 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine
PubChem CID57313421
Molecular FormulaC11H12BrN5O
Molecular Weight310.16 g/mol
Exact Mass309.02
IUPAC Name5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine
SMILESNc1cc(N)c(-c2ncncn2)c(OCCBr)c1
InChIInChI=1S/C11H12BrN5O/c12-1-2-18-9-4-7(13)3-8(14)10(9)11-16-5-15-6-17-11/h3-6H,1-2,13-14H2
InChIKeyAWGMFMUJMOPFCF-UHFFFAOYSA-N
XLogP1.48
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine?
The IUPAC name of 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine (CID 57313421) is 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine?
The canonical SMILES for 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine is Nc1cc(N)c(-c2ncncn2)c(OCCBr)c1.
What is the InChIKey of 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine?
The InChIKey is AWGMFMUJMOPFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN5O/c12-1-2-18-9-4-7(13)3-8(14)10(9)11-16-5-15-6-17-11/h3-6H,1-2,13-14H2.
What are the key properties of 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine?
5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine has a molecular weight of 310.16 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoethoxy)-4-(1,3,5-triazin-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 57313421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).