1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine

C10H12BrN5O — CID 114077651

IUPAC1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine
SMILESCOc1ccc(Br)c(CNCc2nn[nH]n2)c1
InChIInChI=1S/C10H12BrN5O/c1-17-8-2-3-9(11)7(4-8)5-12-6-10-13-15-16-14-10/h2-4,12H,5-6H2,1H3,(H,13,14,15,16)
InChIKeyQJJGYAKDMCYORY-UHFFFAOYSA-N
MW298.14 g/mol
LogP1.26
Rot. Bonds5

About 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine

1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine (PubChem CID 114077651) has the molecular formula C10H12BrN5O and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine
PubChem CID114077651
Molecular FormulaC10H12BrN5O
Molecular Weight298.14 g/mol
Exact Mass297.02
IUPAC Name1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine
SMILESCOc1ccc(Br)c(CNCc2nn[nH]n2)c1
InChIInChI=1S/C10H12BrN5O/c1-17-8-2-3-9(11)7(4-8)5-12-6-10-13-15-16-14-10/h2-4,12H,5-6H2,1H3,(H,13,14,15,16)
InChIKeyQJJGYAKDMCYORY-UHFFFAOYSA-N
XLogP1.26
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
N-[(2-bromo-5-methoxyphenyl)methyl]-1-(6-methyl-2-pyridinyl)methanamine
CID 65323552
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
CID 80682321
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
N-[(2-bromo-5-methoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527878
1-(2-bromo-5-methoxyphenyl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
CID 82738742
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757641
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
3-[[(2-bromo-5-methoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 66004445

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine (CID 114077651) is 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine is COc1ccc(Br)c(CNCc2nn[nH]n2)c1.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
The InChIKey is QJJGYAKDMCYORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O/c1-17-8-2-3-9(11)7(4-8)5-12-6-10-13-15-16-14-10/h2-4,12H,5-6H2,1H3,(H,13,14,15,16).
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine?
1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine has a molecular weight of 298.14 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine is sourced from PubChem (CID 114077651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).