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

C13H17BrN4O — CID 107451635

IUPACN-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCOc1ccc(-n2nncc2CNC(C)C)cc1Br
InChIInChI=1S/C13H17BrN4O/c1-9(2)15-7-11-8-16-17-18(11)10-4-5-13(19-3)12(14)6-10/h4-6,8-9,15H,7H2,1-3H3
InChIKeyIXSXTKZNBGEIKU-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.54
Rot. Bonds5

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

N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine (PubChem CID 107451635) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
PubChem CID107451635
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC NameN-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
SMILESCOc1ccc(-n2nncc2CNC(C)C)cc1Br
InChIInChI=1S/C13H17BrN4O/c1-9(2)15-7-11-8-16-17-18(11)10-4-5-13(19-3)12(14)6-10/h4-6,8-9,15H,7H2,1-3H3
InChIKeyIXSXTKZNBGEIKU-UHFFFAOYSA-N
XLogP2.54
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(4-fluoro-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451944
N-[[3-(4-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451365
N-[[3-(4-bromo-3-chlorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107618313
N-[[3-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]-2-methylpropan-2-amine
CID 107623895
N-[[3-(3-chloro-4-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451022
N-[[3-(4-fluoro-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451588
N-[[3-(4-methoxy-3-methylphenyl)triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107451473
N-[[3-(4-ethoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107450996
1-[1-(3-bromo-4-methoxyphenyl)tetrazol-5-yl]-N-ethylethanamine
CID 103086450
N-[[3-(2-bromo-3-methylphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451806
N-[[1-(4-bromo-3-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine
CID 107623521
N-[[3-(2,3,4,5,6-pentafluorophenyl)triazol-4-yl]methyl]propan-2-amine
CID 107451826

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine (CID 107451635) is N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine is COc1ccc(-n2nncc2CNC(C)C)cc1Br.
What is the InChIKey of N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
The InChIKey is IXSXTKZNBGEIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-9(2)15-7-11-8-16-17-18(11)10-4-5-13(19-3)12(14)6-10/h4-6,8-9,15H,7H2,1-3H3.
What are the key properties of N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine?
N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine has a molecular weight of 325.21 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-bromo-4-methoxyphenyl)triazol-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 107451635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).