N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine

C13H17Br2N5 — CID 103084921

IUPACN-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnnn1-c1c(Br)cc(C)cc1Br
InChIInChI=1S/C13H17Br2N5/c1-4-5-16-9(3)13-17-18-19-20(13)12-10(14)6-8(2)7-11(12)15/h6-7,9,16H,4-5H2,1-3H3
InChIKeyOJFFJFHFWJVCNC-UHFFFAOYSA-N
MW403.12 g/mol
LogP3.56
Rot. Bonds5

About N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine

N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine (PubChem CID 103084921) has the molecular formula C13H17Br2N5 and a molecular weight of 403.12 g/mol. Its IUPAC name is N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
PubChem CID103084921
Molecular FormulaC13H17Br2N5
Molecular Weight403.12 g/mol
Exact Mass400.99
IUPAC NameN-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine
SMILESCCCNC(C)c1nnnn1-c1c(Br)cc(C)cc1Br
InChIInChI=1S/C13H17Br2N5/c1-4-5-16-9(3)13-17-18-19-20(13)12-10(14)6-8(2)7-11(12)15/h6-7,9,16H,4-5H2,1-3H3
InChIKeyOJFFJFHFWJVCNC-UHFFFAOYSA-N
XLogP3.56
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.12
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine (CID 103084921) is N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine is CCCNC(C)c1nnnn1-c1c(Br)cc(C)cc1Br.
What is the InChIKey of N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine?
The InChIKey is OJFFJFHFWJVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N5/c1-4-5-16-9(3)13-17-18-19-20(13)12-10(14)6-8(2)7-11(12)15/h6-7,9,16H,4-5H2,1-3H3.
What are the key properties of N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine?
N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine has a molecular weight of 403.12 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,6-dibromo-4-methylphenyl)tetrazol-5-yl]ethyl]propan-1-amine is sourced from PubChem (CID 103084921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).