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

C13H17BrN4O — CID 107623521

IUPACN-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCOc1cc(-n2cc(CNC(C)C)nn2)ccc1Br
InChIInChI=1S/C13H17BrN4O/c1-9(2)15-7-10-8-18(17-16-10)11-4-5-12(14)13(6-11)19-3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyUFTJETVZHODNGO-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.54
Rot. Bonds5

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

N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 107623521) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID107623521
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC NameN-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCOc1cc(-n2cc(CNC(C)C)nn2)ccc1Br
InChIInChI=1S/C13H17BrN4O/c1-9(2)15-7-10-8-18(17-16-10)11-4-5-12(14)13(6-11)19-3/h4-6,8-9,15H,7H2,1-3H3
InChIKeyUFTJETVZHODNGO-UHFFFAOYSA-N
XLogP2.54
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[1-(3-fluoro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 66207273
N-[[1-(4-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205038
N-[[1-(2,4,6-tribromophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66207291
N-[[1-(3-fluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 66205643
N-[[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]methyl]propan-2-amine
CID 66206289
N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206898
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204268
N-[[1-[(5-bromo-2-methoxyphenyl)methyl]triazol-4-yl]methyl]propan-2-amine
CID 66191814
N-[[1-[3-bromo-5-(trifluoromethyl)phenyl]triazol-4-yl]methyl]propan-2-amine
CID 66204688
N-[[1-(4-chloro-3-methoxyphenyl)triazol-4-yl]methyl]propan-1-amine
CID 107622995
N-[[1-(3-fluoro-4-methoxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66205066
1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine
CID 66207331

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine (CID 107623521) is N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine is COc1cc(-n2cc(CNC(C)C)nn2)ccc1Br.
What is the InChIKey of N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is UFTJETVZHODNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-9(2)15-7-10-8-18(17-16-10)11-4-5-12(14)13(6-11)19-3/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 325.21 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 107623521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).