5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline

C13H18BrN5 — CID 107873939

IUPAC5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline
SMILESCCCCCn1nnnc1-c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrN5/c1-3-4-5-6-19-13(16-17-18-19)11-7-10(14)8-12(15)9(11)2/h7-8H,3-6,15H2,1-2H3
InChIKeyKZJNAWSIBMQBQB-UHFFFAOYSA-N
MW324.23 g/mol
LogP3.18
Rot. Bonds5

About 5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline

5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline (PubChem CID 107873939) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline.

Molecular Properties

Compound Name5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline
PubChem CID107873939
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC Name5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline
SMILESCCCCCn1nnnc1-c1cc(Br)cc(N)c1C
InChIInChI=1S/C13H18BrN5/c1-3-4-5-6-19-13(16-17-18-19)11-7-10(14)8-12(15)9(11)2/h7-8H,3-6,15H2,1-2H3
InChIKeyKZJNAWSIBMQBQB-UHFFFAOYSA-N
XLogP3.18
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4,4,4-trifluorobutyl)tetrazol-5-yl]aniline
CID 107874031
5-bromo-2-methyl-3-[1-(2-methylbutyl)tetrazol-5-yl]aniline
CID 107873995
5-bromo-2-methyl-3-[1-(2,2,2-trifluoroethyl)tetrazol-5-yl]aniline
CID 107873944
5-bromo-2-methyl-3-[1-[2-(oxolan-2-yl)ethyl]tetrazol-5-yl]aniline
CID 107873980
4-chloro-3-(1-pentyltetrazol-5-yl)aniline
CID 61353076
5-bromo-3-[1-(1-methoxybutan-2-yl)tetrazol-5-yl]-2-methylaniline
CID 107874009
2-(1-butyltetrazol-5-yl)-4,5-dimethoxyaniline
CID 61351683
2-(1-butyltetrazol-5-yl)-5-chloroaniline
CID 61353252
3-(1-butyltetrazol-5-yl)-4-methylaniline
CID 61352668
5-bromo-2-methyl-3-[1-(1-methylsulfonylpropan-2-yl)tetrazol-5-yl]aniline
CID 107874014
5-(1-butyltetrazol-5-yl)benzene-1,3-diamine
CID 61352271

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline?
The IUPAC name of 5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline (CID 107873939) is 5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline.
What is the SMILES notation for 5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline?
The canonical SMILES for 5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline is CCCCCn1nnnc1-c1cc(Br)cc(N)c1C.
What is the InChIKey of 5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline?
The InChIKey is KZJNAWSIBMQBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-3-4-5-6-19-13(16-17-18-19)11-7-10(14)8-12(15)9(11)2/h7-8H,3-6,15H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline?
5-bromo-2-methyl-3-(1-pentyltetrazol-5-yl)aniline has a molecular weight of 324.23 g/mol, XLogP of 3.18, 5 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-pentyltetrazol-5-yl)aniline is sourced from PubChem (CID 107873939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).