3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine

C9H17BrN4 — CID 107054179

IUPAC3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCN(CCCBr)Cc1cn(C)nn1
InChIInChI=1S/C9H17BrN4/c1-3-14(6-4-5-10)8-9-7-13(2)12-11-9/h7H,3-6,8H2,1-2H3
InChIKeyDPMDLQQJYQYBIR-UHFFFAOYSA-N
MW261.17 g/mol
LogP1.42
Rot. Bonds6

About 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine

3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 107054179) has the molecular formula C9H17BrN4 and a molecular weight of 261.17 g/mol. Its IUPAC name is 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
PubChem CID107054179
Molecular FormulaC9H17BrN4
Molecular Weight261.17 g/mol
Exact Mass260.06
IUPAC Name3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCCN(CCCBr)Cc1cn(C)nn1
InChIInChI=1S/C9H17BrN4/c1-3-14(6-4-5-10)8-9-7-13(2)12-11-9/h7H,3-6,8H2,1-2H3
InChIKeyDPMDLQQJYQYBIR-UHFFFAOYSA-N
XLogP1.42
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine (CID 107054179) is 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine is CCN(CCCBr)Cc1cn(C)nn1.
What is the InChIKey of 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is DPMDLQQJYQYBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN4/c1-3-14(6-4-5-10)8-9-7-13(2)12-11-9/h7H,3-6,8H2,1-2H3.
What are the key properties of 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine?
3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 261.17 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-ethyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 107054179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).