1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine

C16H22BrN3O — CID 114530903

IUPAC1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1OCCc1nccn1C
InChIInChI=1S/C16H22BrN3O/c1-3-14(18)11-12-10-13(17)4-5-15(12)21-9-6-16-19-7-8-20(16)2/h4-5,7-8,10,14H,3,6,9,11,18H2,1-2H3
InChIKeyRTRWEIXIDODXOE-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.08
Rot. Bonds7

About 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine

1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine (PubChem CID 114530903) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
PubChem CID114530903
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cc(Br)ccc1OCCc1nccn1C
InChIInChI=1S/C16H22BrN3O/c1-3-14(18)11-12-10-13(17)4-5-15(12)21-9-6-16-19-7-8-20(16)2/h4-5,7-8,10,14H,3,6,9,11,18H2,1-2H3
InChIKeyRTRWEIXIDODXOE-UHFFFAOYSA-N
XLogP3.08
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]propan-2-amine
CID 114530902
1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
CID 114530916
1-(5-bromo-2-pentoxyphenyl)butan-2-amine
CID 55197493
1-(5-bromo-2-hexoxyphenyl)butan-2-amine
CID 63421563
1-(5-bromo-2-pent-3-ynoxyphenyl)butan-2-amine
CID 104807733
1-(5-bromo-2-propoxyphenyl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63237378
1-[5-bromo-2-[(1-methyltriazol-4-yl)methoxy]phenyl]butan-2-amine
CID 107051843
2-[5-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanamine
CID 114530890
1-[5-bromo-2-(1,2-oxazol-4-ylmethoxy)phenyl]butan-2-amine
CID 54928874
(1R)-1-[5-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanamine
CID 104934191
(1S)-1-[3-fluoro-4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]ethanamine
CID 104934213
1-(2,4-dibromophenyl)-2-(1-methylimidazol-2-yl)ethanamine
CID 114019331

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine (CID 114530903) is 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine is CCC(N)Cc1cc(Br)ccc1OCCc1nccn1C.
What is the InChIKey of 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine?
The InChIKey is RTRWEIXIDODXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-3-14(18)11-12-10-13(17)4-5-15(12)21-9-6-16-19-7-8-20(16)2/h4-5,7-8,10,14H,3,6,9,11,18H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine?
1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine is sourced from PubChem (CID 114530903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).