5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline

C13H18BrN5O — CID 107874009

IUPAC5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
SMILESCCC(COC)n1nnnc1-c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrN5O/c1-4-10(7-20-3)19-13(16-17-18-19)11-5-9(14)6-12(15)8(11)2/h5-6,10H,4,7,15H2,1-3H3
InChIKeyPBZBIKZEAFCJGH-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.59
Rot. Bonds5

About 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline

5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline (PubChem CID 107874009) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
PubChem CID107874009
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
SMILESCCC(COC)n1nnnc1-c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrN5O/c1-4-10(7-20-3)19-13(16-17-18-19)11-5-9(14)6-12(15)8(11)2/h5-6,10H,4,7,15H2,1-3H3
InChIKeyPBZBIKZEAFCJGH-UHFFFAOYSA-N
XLogP2.59
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874013
5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 107873995
2-chloro-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 112580505
5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 107874014
5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline
CID 107874058
5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline
CID 107873939
2,4-dimethyl-5-(1-pentan-3-yltetrazol-5-yl)aniline
CID 102706313
4,5-dimethoxy-2-(1-pentan-3-yltetrazol-5-yl)aniline
CID 61377736
5-bromo-2-methyl-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 107873997
5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 107873944
3-ethoxy-5-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 81102697
3-methoxy-4-[1-(1-methoxypentan-2-yl)tetrazol-5-yl]aniline
CID 104784596

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline (CID 107874009) is 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline is CCC(COC)n1nnnc1-c1cc(Br)cc(N)c1C.
What is the InChIKey of 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is PBZBIKZEAFCJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-4-10(7-20-3)19-13(16-17-18-19)11-5-9(14)6-12(15)8(11)2/h5-6,10H,4,7,15H2,1-3H3.
What are the key properties of 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline?
5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline has a molecular weight of 340.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 107874009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).