5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline

C13H18BrN5 — CID 107873995

IUPAC5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
SMILESCCC(C)Cn1nnnc1-c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrN5/c1-4-8(2)7-19-13(16-17-18-19)11-5-10(14)6-12(15)9(11)3/h5-6,8H,4,7,15H2,1-3H3
InChIKeyRFVYILSMORJXRO-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.04
Rot. Bonds4

About 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline

5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline (PubChem CID 107873995) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
PubChem CID107873995
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC Name5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
SMILESCCC(C)Cn1nnnc1-c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrN5/c1-4-8(2)7-19-13(16-17-18-19)11-5-10(14)6-12(15)9(11)3/h5-6,8H,4,7,15H2,1-3H3
InChIKeyRFVYILSMORJXRO-UHFFFAOYSA-N
XLogP3.04
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methyl-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 107873997
5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline
CID 107873939
5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 107873944
2-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 62692080
5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874009
5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
CID 107874031
4-fluoro-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 55108716
2,3-dichloro-5-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 55108765
5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 107874014
5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874013
5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline
CID 107874058
5-bromo-2-methyl-3-[1-[2-(oxolan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 107873980

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
The IUPAC name of 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline (CID 107873995) is 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline.
What is the SMILES notation for 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
The canonical SMILES for 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline is CCC(C)Cn1nnnc1-c1cc(Br)cc(N)c1C.
What is the InChIKey of 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
The InChIKey is RFVYILSMORJXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-4-8(2)7-19-13(16-17-18-19)11-5-10(14)6-12(15)9(11)3/h5-6,8H,4,7,15H2,1-3H3.
What are the key properties of 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline?
5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline has a molecular weight of 324.23 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline is sourced from PubChem (CID 107873995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).