1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

C14H19BrN4O — CID 105003150

IUPAC1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(N)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H19BrN4O/c1-3-6-19-14(17-9-18-19)8-12(16)10-4-5-13(20-2)11(15)7-10/h4-5,7,9,12H,3,6,8,16H2,1-2H3
InChIKeyKDBBPPGXQHBSII-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.70
Rot. Bonds6

About 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 105003150) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID105003150
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(N)c1ccc(OC)c(Br)c1
InChIInChI=1S/C14H19BrN4O/c1-3-6-19-14(17-9-18-19)8-12(16)10-4-5-13(20-2)11(15)7-10/h4-5,7,9,12H,3,6,8,16H2,1-2H3
InChIKeyKDBBPPGXQHBSII-UHFFFAOYSA-N
XLogP2.70
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105002995
1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105162566
1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003239
(1R)-1-(3-bromo-4-methoxyphenyl)propan-1-amine
CID 28881228
1-(5-methyl-3-pyridinyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105162641
[1-(3-bromo-4-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105319130
(1S)-1-(3-bromo-4-methoxyphenyl)-2-methoxyethanamine
CID 95466503
1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 114022144
1-(3-bromo-4-methoxyphenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002735
1-(3-bromo-4-fluorophenyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanamine
CID 82809313
[1-(3-methoxy-4-methylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105319092
1-(3-fluoro-4-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanamine
CID 104999768

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (CID 105003150) is 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is CCCn1ncnc1CC(N)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is KDBBPPGXQHBSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-3-6-19-14(17-9-18-19)8-12(16)10-4-5-13(20-2)11(15)7-10/h4-5,7,9,12H,3,6,8,16H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 339.24 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 105003150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).