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

C9H17BrN4O — CID 107054124

IUPAC2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCOCC(Br)CN(C)Cc1cn(C)nn1
InChIInChI=1S/C9H17BrN4O/c1-13(4-8(10)7-15-3)5-9-6-14(2)12-11-9/h6,8H,4-5,7H2,1-3H3
InChIKeyPZCBIYCZFYWCDI-UHFFFAOYSA-N
MW277.17 g/mol
LogP0.66
Rot. Bonds6

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

2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine (PubChem CID 107054124) has the molecular formula C9H17BrN4O and a molecular weight of 277.17 g/mol. Its IUPAC name is 2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
PubChem CID107054124
Molecular FormulaC9H17BrN4O
Molecular Weight277.17 g/mol
Exact Mass276.06
IUPAC Name2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine
SMILESCOCC(Br)CN(C)Cc1cn(C)nn1
InChIInChI=1S/C9H17BrN4O/c1-13(4-8(10)7-15-3)5-9-6-14(2)12-11-9/h6,8H,4-5,7H2,1-3H3
InChIKeyPZCBIYCZFYWCDI-UHFFFAOYSA-N
XLogP0.66
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.17
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine?
The IUPAC name of 2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine (CID 107054124) is 2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine?
The canonical SMILES for 2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine is COCC(Br)CN(C)Cc1cn(C)nn1.
What is the InChIKey of 2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine?
The InChIKey is PZCBIYCZFYWCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BrN4O/c1-13(4-8(10)7-15-3)5-9-6-14(2)12-11-9/h6,8H,4-5,7H2,1-3H3.
What are the key properties of 2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine?
2-bromo-3-methoxy-N-methyl-N-[(1-methyltriazol-4-yl)methyl]propan-1-amine has a molecular weight of 277.17 g/mol, XLogP of 0.66, 6 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-[(1-methyltriazol-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 107054124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).