N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

C14H19BrN4 — CID 107580484

IUPACN-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)cc(-n2cc(CNCC(C)C)nn2)c1
InChIInChI=1S/C14H19BrN4/c1-10(2)7-16-8-13-9-19(18-17-13)14-5-11(3)4-12(15)6-14/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyRGGHWUXGVLEYOZ-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.08
Rot. Bonds5

About N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine

N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107580484) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107580484
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC NameN-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(Br)cc(-n2cc(CNCC(C)C)nn2)c1
InChIInChI=1S/C14H19BrN4/c1-10(2)7-16-8-13-9-19(18-17-13)14-5-11(3)4-12(15)6-14/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyRGGHWUXGVLEYOZ-UHFFFAOYSA-N
XLogP3.08
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.24
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107580484) is N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is Cc1cc(Br)cc(-n2cc(CNCC(C)C)nn2)c1.
What is the InChIKey of N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is RGGHWUXGVLEYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-10(2)7-16-8-13-9-19(18-17-13)14-5-11(3)4-12(15)6-14/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 323.24 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107580484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).