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

C14H19BrN4O — CID 107623895

IUPACN-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(-n2nncc2CNC(C)(C)C)ccc1Br
InChIInChI=1S/C14H19BrN4O/c1-14(2,3)16-8-11-9-17-18-19(11)10-5-6-12(15)13(7-10)20-4/h5-7,9,16H,8H2,1-4H3
InChIKeyURYBEBZMPWOXSK-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.93
Rot. Bonds4

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

N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (PubChem CID 107623895) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
PubChem CID107623895
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC NameN-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(-n2nncc2CNC(C)(C)C)ccc1Br
InChIInChI=1S/C14H19BrN4O/c1-14(2,3)16-8-11-9-17-18-19(11)10-5-6-12(15)13(7-10)20-4/h5-7,9,16H,8H2,1-4H3
InChIKeyURYBEBZMPWOXSK-UHFFFAOYSA-N
XLogP2.93
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451635
N-[[3-(2-bromo-5-chlorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451783
N-[[3-(2-bromo-5-fluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107628574
N-[[3-(4-ethylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451133
3-[5-[(tert-butylamino)methyl]triazol-1-yl]benzonitrile
CID 107451407
N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451944
N-[[3-(4-bromo-5-fluoro-2-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451904
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473
1-[3-(4-bromo-3-methoxyphenyl)imidazol-4-yl]-N-methylmethanamine
CID 82861144
N-[[3-(2,6-difluorophenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451253
[3-(3,4,5-trimethoxyphenyl)triazol-4-yl]methanamine
CID 56772111
N-[[3-(2,6-difluoro-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107451818

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine (CID 107623895) is N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is COc1cc(-n2nncc2CNC(C)(C)C)ccc1Br.
What is the InChIKey of N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
The InChIKey is URYBEBZMPWOXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-14(2,3)16-8-11-9-17-18-19(11)10-5-6-12(15)13(7-10)20-4/h5-7,9,16H,8H2,1-4H3.
What are the key properties of N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine?
N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine has a molecular weight of 339.24 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 107623895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).