N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine

C13H18BrN5 — CID 107579345

IUPACN-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)cc(-n2nnnc2CNCC(C)C)c1
InChIInChI=1S/C13H18BrN5/c1-9(2)7-15-8-13-16-17-18-19(13)12-5-10(3)4-11(14)6-12/h4-6,9,15H,7-8H2,1-3H3
InChIKeyKALNVCHJNORBIW-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.48
Rot. Bonds5

About N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine

N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107579345) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID107579345
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC NameN-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)cc(-n2nnnc2CNCC(C)C)c1
InChIInChI=1S/C13H18BrN5/c1-9(2)7-15-8-13-16-17-18-19(13)12-5-10(3)4-11(14)6-12/h4-6,9,15H,7-8H2,1-3H3
InChIKeyKALNVCHJNORBIW-UHFFFAOYSA-N
XLogP2.48
TPSA55.63 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 ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[[1-(2,4,6-tribromophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735899
N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methoxyethanamine
CID 107579337
N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62738119
1-(3-bromo-5-methylphenyl)-5-ethyltetrazole
CID 107584067
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107639471
N-[[1-(3-methoxyphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 55109096
2-methyl-N-[[1-(3-methylsulfanylphenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 55109200
N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62737789
2-methyl-N-[[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737943
N-[[2-(3,5-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methylpropan-1-amine
CID 107447523
N-[[1-(3-fluoro-4-methoxyphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62737032

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine (CID 107579345) is N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine is Cc1cc(Br)cc(-n2nnnc2CNCC(C)C)c1.
What is the InChIKey of N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is KALNVCHJNORBIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-9(2)7-15-8-13-16-17-18-19(13)12-5-10(3)4-11(14)6-12/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 324.23 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107579345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).