N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline

C13H11Br2N5O — CID 62085376

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline
SMILESCc1ccc(-n2cnnn2)cc1NCc1cc(Br)c(Br)o1
InChIInChI=1S/C13H11Br2N5O/c1-8-2-3-9(20-7-17-18-19-20)4-12(8)16-6-10-5-11(14)13(15)21-10/h2-5,7,16H,6H2,1H3
InChIKeyNPSHXASUZHQKTP-UHFFFAOYSA-N
MW413.07 g/mol
LogP3.70
Rot. Bonds4

About N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline

N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline (PubChem CID 62085376) has the molecular formula C13H11Br2N5O and a molecular weight of 413.07 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline
PubChem CID62085376
Molecular FormulaC13H11Br2N5O
Molecular Weight413.07 g/mol
Exact Mass410.93
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline
SMILESCc1ccc(-n2cnnn2)cc1NCc1cc(Br)c(Br)o1
InChIInChI=1S/C13H11Br2N5O/c1-8-2-3-9(20-7-17-18-19-20)4-12(8)16-6-10-5-11(14)13(15)21-10/h2-5,7,16H,6H2,1H3
InChIKeyNPSHXASUZHQKTP-UHFFFAOYSA-N
XLogP3.70
TPSA68.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.07
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]-2-(tetrazol-1-yl)aniline
CID 62085552
N-[(3-bromophenyl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline
CID 43700172
N-benzyl-2-methyl-5-(tetrazol-1-yl)aniline
CID 43700273
2-methyl-N-(pyrimidin-5-ylmethyl)-5-(tetrazol-1-yl)aniline
CID 62760274
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline
CID 43700407
2-methyl-N-[(3-methylthiophen-2-yl)methyl]-5-(tetrazol-1-yl)aniline
CID 43700233
2-methyl-N-[(3-methylphenyl)methyl]-5-(tetrazol-1-yl)aniline
CID 43700201
2-methyl-N-[(1-methylpyrrol-3-yl)methyl]-5-(tetrazol-1-yl)aniline
CID 66400009
2-methyl-N-(1H-pyrazol-5-ylmethyl)-5-(tetrazol-1-yl)aniline
CID 43700438
3-[2-methyl-5-(tetrazol-1-yl)anilino]propan-1-ol
CID 75426087
2-methyl-N-(oxan-4-ylmethyl)-5-(tetrazol-1-yl)aniline
CID 62384673
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline
CID 79570692

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline (CID 62085376) is N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline is Cc1ccc(-n2cnnn2)cc1NCc1cc(Br)c(Br)o1.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline?
The InChIKey is NPSHXASUZHQKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2N5O/c1-8-2-3-9(20-7-17-18-19-20)4-12(8)16-6-10-5-11(14)13(15)21-10/h2-5,7,16H,6H2,1H3.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline?
N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline has a molecular weight of 413.07 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-2-methyl-5-(tetrazol-1-yl)aniline is sourced from PubChem (CID 62085376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).