2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine

C11H21BrN4O — CID 80691279

IUPAC2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCCCn1ncnc1CN(C)CC(Br)COC
InChIInChI=1S/C11H21BrN4O/c1-4-5-16-11(13-9-14-16)7-15(2)6-10(12)8-17-3/h9-10H,4-8H2,1-3H3
InChIKeyUXSVXOKFQJMYFC-UHFFFAOYSA-N
MW305.22 g/mol
LogP1.53
Rot. Bonds8

About 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine

2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (PubChem CID 80691279) has the molecular formula C11H21BrN4O and a molecular weight of 305.22 g/mol. Its IUPAC name is 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
PubChem CID80691279
Molecular FormulaC11H21BrN4O
Molecular Weight305.22 g/mol
Exact Mass304.09
IUPAC Name2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
SMILESCCCn1ncnc1CN(C)CC(Br)COC
InChIInChI=1S/C11H21BrN4O/c1-4-5-16-11(13-9-14-16)7-15(2)6-10(12)8-17-3/h9-10H,4-8H2,1-3H3
InChIKeyUXSVXOKFQJMYFC-UHFFFAOYSA-N
XLogP1.53
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine 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 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The IUPAC name of 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine (CID 80691279) is 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is CCCn1ncnc1CN(C)CC(Br)COC.
What is the InChIKey of 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
The InChIKey is UXSVXOKFQJMYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN4O/c1-4-5-16-11(13-9-14-16)7-15(2)6-10(12)8-17-3/h9-10H,4-8H2,1-3H3.
What are the key properties of 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine?
2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine has a molecular weight of 305.22 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-methoxy-N-methyl-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 80691279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).