2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline

C15H20BrN5 — CID 79359804

IUPAC2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline
SMILESCC1(C)C(Cn2nnnc2-c2ccc(Br)c(N)c2)C1(C)C
InChIInChI=1S/C15H20BrN5/c1-14(2)12(15(14,3)4)8-21-13(18-19-20-21)9-5-6-10(16)11(17)7-9/h5-7,12H,8,17H2,1-4H3
InChIKeyZJGBJSRTIUWGRM-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.37
Rot. Bonds3

About 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline

2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline (PubChem CID 79359804) has the molecular formula C15H20BrN5 and a molecular weight of 350.26 g/mol. Its IUPAC name is 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline.

Molecular Properties

Compound Name2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline
PubChem CID79359804
Molecular FormulaC15H20BrN5
Molecular Weight350.26 g/mol
Exact Mass349.09
IUPAC Name2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline
SMILESCC1(C)C(Cn2nnnc2-c2ccc(Br)c(N)c2)C1(C)C
InChIInChI=1S/C15H20BrN5/c1-14(2)12(15(14,3)4)8-21-13(18-19-20-21)9-5-6-10(16)11(17)7-9/h5-7,12H,8,17H2,1-4H3
InChIKeyZJGBJSRTIUWGRM-UHFFFAOYSA-N
XLogP3.37
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline?
The IUPAC name of 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline (CID 79359804) is 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline.
What is the SMILES notation for 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline?
The canonical SMILES for 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline is CC1(C)C(Cn2nnnc2-c2ccc(Br)c(N)c2)C1(C)C.
What is the InChIKey of 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline?
The InChIKey is ZJGBJSRTIUWGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN5/c1-14(2)12(15(14,3)4)8-21-13(18-19-20-21)9-5-6-10(16)11(17)7-9/h5-7,12H,8,17H2,1-4H3.
What are the key properties of 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline?
2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline has a molecular weight of 350.26 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[1-[(2,2,3,3-tetramethylcyclopropyl)methyl]tetrazol-5-yl]aniline is sourced from PubChem (CID 79359804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).