N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine

C12H23BrN4 — CID 80671178

IUPACN-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESCC(C)Cn1ncnc1CN(CCBr)C(C)C
InChIInChI=1S/C12H23BrN4/c1-10(2)7-17-12(14-9-15-17)8-16(6-5-13)11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyKEMOVBGSEQZERQ-UHFFFAOYSA-N
MW303.25 g/mol
LogP2.54
Rot. Bonds7

About N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine

N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine (PubChem CID 80671178) has the molecular formula C12H23BrN4 and a molecular weight of 303.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
PubChem CID80671178
Molecular FormulaC12H23BrN4
Molecular Weight303.25 g/mol
Exact Mass302.11
IUPAC NameN-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine
SMILESCC(C)Cn1ncnc1CN(CCBr)C(C)C
InChIInChI=1S/C12H23BrN4/c1-10(2)7-17-12(14-9-15-17)8-16(6-5-13)11(3)4/h9-11H,5-8H2,1-4H3
InChIKeyKEMOVBGSEQZERQ-UHFFFAOYSA-N
XLogP2.54
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine with MolForge

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Related Compounds

3-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-propan-2-ylpropan-1-amine
CID 80691392
N-(2-chloroethyl)-2-methoxy-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 113468138
N-(2-chloroethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]cyclobutanamine
CID 102861301
5-(2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 58157944
2-bromo-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
CID 80673751
2-[tert-butyl-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]amino]acetic acid
CID 79268331
N-(2-bromoethyl)-N-(pyrimidin-2-ylmethyl)propan-2-amine
CID 80671619
2-methyl-3-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]propan-1-ol
CID 66059154
1-[[methyl-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]amino]methyl]cyclopentan-1-ol
CID 115970110
[1-(5-bromo-4-methylthiophen-2-yl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethyl]hydrazine
CID 105317711
5-(3-chloro-2,2-dimethylpropyl)-1-(2-methylpropyl)-1,2,4-triazole
CID 66060167
2-methyl-3-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methylsulfonyl]propan-1-amine
CID 81202383

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The IUPAC name of N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine (CID 80671178) is N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine is CC(C)Cn1ncnc1CN(CCBr)C(C)C.
What is the InChIKey of N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine?
The InChIKey is KEMOVBGSEQZERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN4/c1-10(2)7-17-12(14-9-15-17)8-16(6-5-13)11(3)4/h9-11H,5-8H2,1-4H3.
What are the key properties of N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine?
N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine has a molecular weight of 303.25 g/mol, XLogP of 2.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]propan-2-amine is sourced from PubChem (CID 80671178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).