N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

C13H17BrN4O — CID 80682321

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1ccc(Br)c(CNCCc2ncn(C)n2)c1
InChIInChI=1S/C13H17BrN4O/c1-18-9-16-13(17-18)5-6-15-8-10-7-11(19-2)3-4-12(10)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyIHRSZCGHQRXKNV-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.92
Rot. Bonds6

About N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 80682321) has the molecular formula C13H17BrN4O and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID80682321
Molecular FormulaC13H17BrN4O
Molecular Weight325.21 g/mol
Exact Mass324.06
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCOc1ccc(Br)c(CNCCc2ncn(C)n2)c1
InChIInChI=1S/C13H17BrN4O/c1-18-9-16-13(17-18)5-6-15-8-10-7-11(19-2)3-4-12(10)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyIHRSZCGHQRXKNV-UHFFFAOYSA-N
XLogP1.92
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115751532
1-(2-bromo-5-chlorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 103884449
N-[(2-bromo-5-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
CID 65324170
N-[(2-bromo-5-methoxyphenyl)methyl]-2-methylsulfanylethanamine
CID 65324178
N-[(2-bromo-5-methoxyphenyl)methyl]but-3-yn-1-amine
CID 65323558
1-(2-bromo-5-methoxyphenyl)-N-(2H-tetrazol-5-ylmethyl)methanamine
CID 114077651
(E)-N-[(2-bromo-5-methoxyphenyl)methyl]pent-3-en-1-amine
CID 115751591
N-[(2-bromo-5-methoxyphenyl)methyl]-3-chlorobutan-1-amine
CID 65327129
4-methoxy-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzonitrile
CID 81306204
N-[(2-bromo-5-methoxyphenyl)methyl]prop-2-yn-1-amine
CID 65323575
N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491451
3-[(2-bromo-5-methoxyphenyl)methylamino]-N-methylpropanamide
CID 65323934

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine (CID 80682321) is N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is COc1ccc(Br)c(CNCCc2ncn(C)n2)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is IHRSZCGHQRXKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4O/c1-18-9-16-13(17-18)5-6-15-8-10-7-11(19-2)3-4-12(10)14/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 325.21 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-2-(1-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 80682321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).