N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine

C13H18BrN5 — CID 62738119

IUPACN-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)ccc1-n1nnnc1CNCC(C)C
InChIInChI=1S/C13H18BrN5/c1-9(2)7-15-8-13-16-17-18-19(13)12-5-4-11(14)6-10(12)3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyBNDOQUPGKWVHOZ-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.48
Rot. Bonds5

About N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine

N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine (PubChem CID 62738119) has the molecular formula C13H18BrN5 and a molecular weight of 324.23 g/mol. Its IUPAC name is N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
PubChem CID62738119
Molecular FormulaC13H18BrN5
Molecular Weight324.23 g/mol
Exact Mass323.07
IUPAC NameN-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)ccc1-n1nnnc1CNCC(C)C
InChIInChI=1S/C13H18BrN5/c1-9(2)7-15-8-13-16-17-18-19(13)12-5-4-11(14)6-10(12)3/h4-6,9,15H,7-8H2,1-3H3
InChIKeyBNDOQUPGKWVHOZ-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

N-[[1-(3-bromo-5-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107579345
N-[[1-(2-bromo-5-fluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 107639471
2-methyl-N-[[1-(2,4,6-tribromophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62735899
1-(4-bromo-2-methylphenyl)-5-propyltetrazole
CID 62083280
N-[[1-(3-fluoro-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 55109541
N-[[1-(2,3-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62763143
1-[1-(4-fluoro-2-methylphenyl)tetrazol-5-yl]-N-methylmethanamine
CID 62736655
N-[[1-(2-bromo-4,6-difluorophenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62737789
N-[[1-[2-(methoxymethyl)phenyl]tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 62763334
2-methyl-N-[[1-(2,4,6-trichlorophenyl)tetrazol-5-yl]methyl]propan-1-amine
CID 62737943
N-[1-[1-(5-bromo-2-methylphenyl)tetrazol-5-yl]ethyl]-2-methylpropan-1-amine
CID 103085187
N-[[1-(3-methoxyphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine
CID 55109096

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine (CID 62738119) is N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine is Cc1cc(Br)ccc1-n1nnnc1CNCC(C)C.
What is the InChIKey of N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is BNDOQUPGKWVHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN5/c1-9(2)7-15-8-13-16-17-18-19(13)12-5-4-11(14)6-10(12)3/h4-6,9,15H,7-8H2,1-3H3.
What are the key properties of N-[[1-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(4-bromo-2-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-(4-bromo-2-methylphenyl)tetrazol-5-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62738119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).