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

C14H19BrN4 — CID 66206898

IUPACN-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(-n2cc(CNCC(C)C)nn2)ccc1Br
InChIInChI=1S/C14H19BrN4/c1-10(2)7-16-8-12-9-19(18-17-12)13-4-5-14(15)11(3)6-13/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyYEHDGNILZWXBHB-UHFFFAOYSA-N
MW323.24 g/mol
LogP3.08
Rot. Bonds5

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

N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 66206898) has the molecular formula C14H19BrN4 and a molecular weight of 323.24 g/mol. Its IUPAC name is N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID66206898
Molecular FormulaC14H19BrN4
Molecular Weight323.24 g/mol
Exact Mass322.08
IUPAC NameN-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(-n2cc(CNCC(C)C)nn2)ccc1Br
InChIInChI=1S/C14H19BrN4/c1-10(2)7-16-8-12-9-19(18-17-12)13-4-5-14(15)11(3)6-13/h4-6,9-10,16H,7-8H2,1-3H3
InChIKeyYEHDGNILZWXBHB-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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Related Compounds

N-[[1-(3-bromo-5-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107580484
N-[[1-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107627681
N-[[1-(3-bromo-4-methylphenyl)triazol-4-yl]methyl]ethanamine
CID 66204480
4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-1-amine
CID 113424666
2-methyl-N-[[1-(3,4,5-trifluorophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205092
2-methyl-N-[[1-(4-nitrophenyl)triazol-4-yl]methyl]propan-1-amine
CID 66205274
N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]propan-1-amine
CID 66204430
1-[1-(3-bromo-4-methylphenyl)triazol-4-yl]-N-methylmethanamine
CID 66207331
N-[[1-(4-bromo-2-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 66206892
N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107623521
1-amino-4-[1-(4-bromo-3-methylphenyl)triazol-4-yl]butan-2-ol
CID 167898746
N-[[1-(3-chloro-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107370975

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine (CID 66206898) is N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is Cc1cc(-n2cc(CNCC(C)C)nn2)ccc1Br.
What is the InChIKey of N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is YEHDGNILZWXBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4/c1-10(2)7-16-8-12-9-19(18-17-12)13-4-5-14(15)11(3)6-13/h4-6,9-10,16H,7-8H2,1-3H3.
What are the key properties of N-[[1-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[1-(4-bromo-3-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-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66206898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).