5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline

C13H18BrN5O — CID 107874013

IUPAC5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
SMILESCOCCC(C)n1nnnc1-c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrN5O/c1-8(4-5-20-3)19-13(16-17-18-19)11-6-10(14)7-12(15)9(11)2/h6-8H,4-5,15H2,1-3H3
InChIKeyPQMQXZFKLJICAQ-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.59
Rot. Bonds5

About 5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline

5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline (PubChem CID 107874013) has the molecular formula C13H18BrN5O and a molecular weight of 340.23 g/mol. Its IUPAC name is 5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline.

Molecular Properties

Compound Name5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
PubChem CID107874013
Molecular FormulaC13H18BrN5O
Molecular Weight340.23 g/mol
Exact Mass339.07
IUPAC Name5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
SMILESCOCCC(C)n1nnnc1-c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrN5O/c1-8(4-5-20-3)19-13(16-17-18-19)11-6-10(14)7-12(15)9(11)2/h6-8H,4-5,15H2,1-3H3
InChIKeyPQMQXZFKLJICAQ-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'}

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Related Compounds

5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874009
5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 107874014
4-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]benzene-1,3-diamine
CID 64605125
5-bromo-3-[1-(1-cyclobutylethyl)tetrazol-5-yl]-2-methylaniline
CID 107874058
5-bromo-2-methyl-3-[1-(4-methylpentyl)tetrazol-5-yl]aniline
CID 107873997
2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-3-methylaniline
CID 64604925
5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 107873995
3-chloro-2-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]aniline
CID 64604109
5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 107873944
5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline
CID 107873939
2-bromo-5-(1-pentan-2-yltetrazol-5-yl)aniline
CID 61354055
5-bromo-2-methyl-3-[1-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
CID 107874031

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline?
The IUPAC name of 5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline (CID 107874013) is 5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline.
What is the SMILES notation for 5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline?
The canonical SMILES for 5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline is COCCC(C)n1nnnc1-c1cc(Br)cc(N)c1C.
What is the InChIKey of 5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline?
The InChIKey is PQMQXZFKLJICAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5O/c1-8(4-5-20-3)19-13(16-17-18-19)11-6-10(14)7-12(15)9(11)2/h6-8H,4-5,15H2,1-3H3.
What are the key properties of 5-bromo-3-[1-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline?
5-bromo-3-[1-(4-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-(4-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline is sourced from PubChem (CID 107874013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).