2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C12H15BrN4O — CID 62119001

IUPAC2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCn1cnnc1CNCCOc1cccc(Br)c1
InChIInChI=1S/C12H15BrN4O/c1-17-9-15-16-12(17)8-14-5-6-18-11-4-2-3-10(13)7-11/h2-4,7,9,14H,5-6,8H2,1H3
InChIKeyNRJPFVCLCXMFRB-UHFFFAOYSA-N
MW311.18 g/mol
LogP1.75
Rot. Bonds6

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

2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 62119001) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID62119001
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESCn1cnnc1CNCCOc1cccc(Br)c1
InChIInChI=1S/C12H15BrN4O/c1-17-9-15-16-12(17)8-14-5-6-18-11-4-2-3-10(13)7-11/h2-4,7,9,14H,5-6,8H2,1H3
InChIKeyNRJPFVCLCXMFRB-UHFFFAOYSA-N
XLogP1.75
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.75
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'-hydroxy-4-[2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]ethoxy]benzenecarboximidamide
CID 77028228
2-[3-[[(4-methyl-1,2,4-triazol-3-yl)methylamino]methyl]phenoxy]acetonitrile
CID 54895420
1-[2-(3-bromophenoxy)ethyl]-3-ethyl-2-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111698714
2-(3-bromophenoxy)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 60688504
2-(3-bromophenoxy)-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 61069035
2-(3-bromophenoxy)-N-[(2-methoxy-4-pyridinyl)methyl]ethanamine
CID 62989177
2-(3-bromophenoxy)-N-(thiophen-2-ylmethyl)ethanamine
CID 39452165
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208
3-[2-[3-(4-methyl-1,2,4-triazol-3-yl)propanoylamino]ethoxy]benzoic acid
CID 122568183
4-bromo-N-[2-(3-bromophenoxy)ethyl]butan-1-amine
CID 106844841
2-(3-bromophenoxy)-N-[(5-chlorothiophen-2-yl)methyl]ethanamine
CID 55070509
N-[2-(3-bromophenoxy)ethyl]pyrrol-1-amine
CID 79101261

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 62119001) is 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is Cn1cnnc1CNCCOc1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is NRJPFVCLCXMFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-17-9-15-16-12(17)8-14-5-6-18-11-4-2-3-10(13)7-11/h2-4,7,9,14H,5-6,8H2,1H3.
What are the key properties of 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 311.18 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 62119001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).