1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine

C16H22BrN3O — CID 114530916

IUPAC1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Br)c1OCCc1nccn1C
InChIInChI=1S/C16H22BrN3O/c1-3-13(18)11-12-5-4-6-14(17)16(12)21-10-7-15-19-8-9-20(15)2/h4-6,8-9,13H,3,7,10-11,18H2,1-2H3
InChIKeyVWBJAMCPAXBGGR-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.08
Rot. Bonds7

About 1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine

1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine (PubChem CID 114530916) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is 1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
PubChem CID114530916
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC Name1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
SMILESCCC(N)Cc1cccc(Br)c1OCCc1nccn1C
InChIInChI=1S/C16H22BrN3O/c1-3-13(18)11-12-5-4-6-14(17)16(12)21-10-7-15-19-8-9-20(15)2/h4-6,8-9,13H,3,7,10-11,18H2,1-2H3
InChIKeyVWBJAMCPAXBGGR-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-(3-bromo-2-propoxyphenyl)butan-2-amine
CID 61392389
1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine
CID 114530903
3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]benzaldehyde
CID 114528030
1-[3-bromo-2-(2-morpholin-4-ylethoxy)phenyl]butan-2-amine
CID 61392419
3-chloro-2-[2-(1-methylimidazol-2-yl)ethoxy]aniline
CID 107716171
4-[2-(2-aminobutyl)-6-bromophenoxy]-N-methylbutanamide
CID 63890179
1-[5-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]propan-2-amine
CID 114530902
N-[[3-methyl-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]methyl]ethanamine
CID 114527280
1-[4-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]propan-2-amine
CID 114527270
1-[3-bromo-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]butan-2-amine
CID 63020144
1-[3-bromo-2-[(4-methylmorpholin-2-yl)methoxy]phenyl]butan-2-amine
CID 79171162
2-[2-[2-bromo-4-(bromomethyl)-6-methoxyphenoxy]ethyl]-1-methylimidazole
CID 114528447

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine (CID 114530916) is 1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine is CCC(N)Cc1cccc(Br)c1OCCc1nccn1C.
What is the InChIKey of 1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine?
The InChIKey is VWBJAMCPAXBGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-3-13(18)11-12-5-4-6-14(17)16(12)21-10-7-15-19-8-9-20(15)2/h4-6,8-9,13H,3,7,10-11,18H2,1-2H3.
What are the key properties of 1-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine?
1-[3-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-[3-bromo-2-[2-(1-methylimidazol-2-yl)ethoxy]phenyl]butan-2-amine is sourced from PubChem (CID 114530916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).