N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

C14H18Br2N4 — CID 66206885

IUPACN-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Br)c(-n2cc(CNC(C)(C)C)nn2)c(Br)c1
InChIInChI=1S/C14H18Br2N4/c1-9-5-11(15)13(12(16)6-9)20-8-10(18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3
InChIKeyZSMYFFLJLZOUPI-UHFFFAOYSA-N
MW402.13 g/mol
LogP3.99
Rot. Bonds3

About N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine

N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 66206885) has the molecular formula C14H18Br2N4 and a molecular weight of 402.13 g/mol. Its IUPAC name is N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID66206885
Molecular FormulaC14H18Br2N4
Molecular Weight402.13 g/mol
Exact Mass399.99
IUPAC NameN-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCc1cc(Br)c(-n2cc(CNC(C)(C)C)nn2)c(Br)c1
InChIInChI=1S/C14H18Br2N4/c1-9-5-11(15)13(12(16)6-9)20-8-10(18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3
InChIKeyZSMYFFLJLZOUPI-UHFFFAOYSA-N
XLogP3.99
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.13
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 66206885) is N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is Cc1cc(Br)c(-n2cc(CNC(C)(C)C)nn2)c(Br)c1.
What is the InChIKey of N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is ZSMYFFLJLZOUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N4/c1-9-5-11(15)13(12(16)6-9)20-8-10(18-19-20)7-17-14(2,3)4/h5-6,8,17H,7H2,1-4H3.
What are the key properties of N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 402.13 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,6-dibromo-4-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66206885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).