4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine

C14H19BrN4O — CID 104539349

IUPAC4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
SMILESCOc1ccc(Br)c(Cn2cc(CCCCN)nn2)c1
InChIInChI=1S/C14H19BrN4O/c1-20-13-5-6-14(15)11(8-13)9-19-10-12(17-18-19)4-2-3-7-16/h5-6,8,10H,2-4,7,9,16H2,1H3
InChIKeySZMIROGEAORCDB-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.38
Rot. Bonds7

About 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine

4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine (PubChem CID 104539349) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine.

Molecular Properties

Compound Name4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
PubChem CID104539349
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine
SMILESCOc1ccc(Br)c(Cn2cc(CCCCN)nn2)c1
InChIInChI=1S/C14H19BrN4O/c1-20-13-5-6-14(15)11(8-13)9-19-10-12(17-18-19)4-2-3-7-16/h5-6,8,10H,2-4,7,9,16H2,1H3
InChIKeySZMIROGEAORCDB-UHFFFAOYSA-N
XLogP2.38
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 52.38
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

[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]methanamine
CID 65326569
4-[1-[(2-bromo-5-fluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 104539082
3-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]propanoic acid
CID 107460880
2-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]triazol-4-yl]ethanamine
CID 116641699
4-[1-[(3-bromo-2,6-difluorophenyl)methyl]triazol-4-yl]butan-1-amine
CID 106270782
2-[1-[(2-bromo-5-methoxyphenyl)methyl]imidazol-4-yl]ethanamine
CID 79982978
3-[1-[(4-bromo-2-fluorophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106220841
2-(2-bromo-5-methoxyphenyl)ethanamine
CID 46831332
3-[1-[2-(4-methoxyphenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106220877
2-[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrol-3-yl]ethanamine
CID 66405437
4-(bromomethyl)-1-[(2-fluoro-4-methoxyphenyl)methyl]triazole
CID 102878737
2-(2-bromo-5-methoxyphenyl)ethanamine;hydrochloride
CID 53493299

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine?
The IUPAC name of 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine (CID 104539349) is 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine.
What is the SMILES notation for 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine?
The canonical SMILES for 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine is COc1ccc(Br)c(Cn2cc(CCCCN)nn2)c1.
What is the InChIKey of 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine?
The InChIKey is SZMIROGEAORCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-20-13-5-6-14(15)11(8-13)9-19-10-12(17-18-19)4-2-3-7-16/h5-6,8,10H,2-4,7,9,16H2,1H3.
What are the key properties of 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine?
4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine has a molecular weight of 339.24 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-bromo-5-methoxyphenyl)methyl]triazol-4-yl]butan-1-amine is sourced from PubChem (CID 104539349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).