4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline

C16H16BrN5 — CID 648589

IUPAC4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnn(Cc3ccccc3Br)n2)cc1
InChIInChI=1S/C16H16BrN5/c1-21(2)14-9-7-12(8-10-14)16-18-20-22(19-16)11-13-5-3-4-6-15(13)17/h3-10H,11H2,1-2H3
InChIKeyLTTDWRYJYNXEFH-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.22
Rot. Bonds4

About 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline

4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline (PubChem CID 648589) has the molecular formula C16H16BrN5 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline
PubChem CID648589
Molecular FormulaC16H16BrN5
Molecular Weight358.24 g/mol
Exact Mass357.06
IUPAC Name4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2nnn(Cc3ccccc3Br)n2)cc1
InChIInChI=1S/C16H16BrN5/c1-21(2)14-9-7-12(8-10-14)16-18-20-22(19-16)11-13-5-3-4-6-15(13)17/h3-10H,11H2,1-2H3
InChIKeyLTTDWRYJYNXEFH-UHFFFAOYSA-N
XLogP3.22
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline (CID 648589) is 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline is CN(C)c1ccc(-c2nnn(Cc3ccccc3Br)n2)cc1.
What is the InChIKey of 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline?
The InChIKey is LTTDWRYJYNXEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5/c1-21(2)14-9-7-12(8-10-14)16-18-20-22(19-16)11-13-5-3-4-6-15(13)17/h3-10H,11H2,1-2H3.
What are the key properties of 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline?
4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline has a molecular weight of 358.24 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-bromophenyl)methyl]tetrazol-5-yl]-N,N-dimethylaniline is sourced from PubChem (CID 648589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).