1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine

C14H19BrN4O — CID 107051843

IUPAC1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1OCc1cn(C)nn1
InChIInChI=1S/C14H19BrN4O/c1-3-12(16)7-10-6-11(15)4-5-14(10)20-9-13-8-19(2)18-17-13/h4-6,8,12H,3,7,9,16H2,1-2H3
InChIKeyDUJYLRULGFHFDY-UHFFFAOYSA-N
MW339.24 g/mol
LogP2.44
Rot. Bonds6

About 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine

1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine (PubChem CID 107051843) has the molecular formula C14H19BrN4O and a molecular weight of 339.24 g/mol. Its IUPAC name is 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine
PubChem CID107051843
Molecular FormulaC14H19BrN4O
Molecular Weight339.24 g/mol
Exact Mass338.07
IUPAC Name1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1OCc1cn(C)nn1
InChIInChI=1S/C14H19BrN4O/c1-3-12(16)7-10-6-11(15)4-5-14(10)20-9-13-8-19(2)18-17-13/h4-6,8,12H,3,7,9,16H2,1-2H3
InChIKeyDUJYLRULGFHFDY-UHFFFAOYSA-N
XLogP2.44
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 ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
1-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]butan-2-amine
CID 63421165
5-bromo-2-[(1-methyltriazol-4-yl)methoxy]benzoic acid
CID 113437332
5-bromo-N'-hydroxy-2-[(1-methyltriazol-4-yl)methoxy]benzenecarboximidamide
CID 107043336
(1S)-1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethanol
CID 107043932
1-[5-bromo-3-methyl-2-[(1-methyltriazol-4-yl)methoxy]phenyl]propan-2-amine
CID 107051949
1-[5-bromo-2-(1,2-oxazol-4-ylmethoxy)phenyl]butan-2-amine
CID 54928874
N-[1-[4-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 107041724
1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
CID 114530903
4-[(2-bromo-4-methylphenoxy)methyl]-1-methyltriazole
CID 103866242
1-[5-bromo-2-(2-ethylhexoxy)phenyl]butan-2-amine
CID 63420992

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine (CID 107051843) is 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine is CCC(N)Cc1cc(Br)ccc1OCc1cn(C)nn1.
What is the InChIKey of 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine?
The InChIKey is DUJYLRULGFHFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN4O/c1-3-12(16)7-10-6-11(15)4-5-14(10)20-9-13-8-19(2)18-17-13/h4-6,8,12H,3,7,9,16H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine?
1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine has a molecular weight of 339.24 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 107051843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).