1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

C14H19BrN4O — CID 105162566

IUPAC1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(N)c1cc(OC)ccc1Br
InChIInChI=1S/C14H19BrN4O/c1-3-6-19-14(17-9-18-19)8-13(16)11-7-10(20-2)4-5-12(11)15/h4-5,7,9,13H,3,6,8,16H2,1-2H3
InChIKeyVBQBWBXCIZYVOA-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.70
Rot. Bonds6

About 1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine

1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 105162566) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID105162566
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
SMILESCCCn1ncnc1CC(N)c1cc(OC)ccc1Br
InChIInChI=1S/C14H19BrN4O/c1-3-6-19-14(17-9-18-19)8-13(16)11-7-10(20-2)4-5-12(11)15/h4-5,7,9,13H,3,6,8,16H2,1-2H3
InChIKeyVBQBWBXCIZYVOA-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-bromo-5-methoxyphenyl)-2-(1-propylimidazol-2-yl)ethanamine
CID 105167671
1-(2-bromo-4-fluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003239
1-(3-bromo-4-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003150
1-(2,5-dibromothiophen-3-yl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 114022144
(2-bromo-5-methoxyphenyl)-(2-propylpyrazol-3-yl)methanamine
CID 105148079
4-(4-methoxyphenyl)-1-(2-propyl-1,2,4-triazol-3-yl)butan-2-amine
CID 105003135
(1S)-1-(2-bromo-5-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171224414
1-(2-methylsulfanylphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003291
(1S)-1-(2-bromo-5-methoxyphenyl)ethane-1,2-diamine
CID 130673057
[1-(2-bromo-5-methoxyphenyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethyl]hydrazine
CID 105317380
1-(2,3-difluorophenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003143
1-(2,5-dibromophenyl)-N-ethyl-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine
CID 105003171

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of 1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine (CID 105162566) is 1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for 1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for 1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is CCCn1ncnc1CC(N)c1cc(OC)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is VBQBWBXCIZYVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-3-6-19-14(17-9-18-19)8-13(16)11-7-10(20-2)4-5-12(11)15/h4-5,7,9,13H,3,6,8,16H2,1-2H3.
What are the key properties of 1-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine?
1-(2-bromo-5-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-(2-bromo-5-methoxyphenyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 105162566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).