N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine

C16H22BrN3O — CID 63045360

IUPACN-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
SMILESCCn1ccnc1COc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C16H22BrN3O/c1-4-20-8-7-18-16(20)11-21-15-6-5-13(9-14(15)17)10-19-12(2)3/h5-9,12,19H,4,10-11H2,1-3H3
InChIKeyIASOPHMFBOIABD-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.74
Rot. Bonds7

About N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine

N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine (PubChem CID 63045360) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
PubChem CID63045360
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
SMILESCCn1ccnc1COc1ccc(CNC(C)C)cc1Br
InChIInChI=1S/C16H22BrN3O/c1-4-20-8-7-18-16(20)11-21-15-6-5-13(9-14(15)17)10-19-12(2)3/h5-9,12,19H,4,10-11H2,1-3H3
InChIKeyIASOPHMFBOIABD-UHFFFAOYSA-N
XLogP3.74
TPSA39.08 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 ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-bromo-4-methylphenoxy)methyl]-1-ethylimidazole
CID 62736045
N-[[4-[(1-ethylimidazol-2-yl)methyl]phenyl]methyl]propan-2-amine
CID 79738337
N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 62737335
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63045368
N-[(3-bromo-4-octoxyphenyl)methyl]propan-2-amine
CID 63501051
N-[[3-bromo-4-[[1-(difluoromethyl)imidazol-2-yl]methoxy]phenyl]methyl]ethanamine
CID 63046370
N-[[3-bromo-4-[(2-methyltetrazol-5-yl)methoxy]phenyl]methyl]propan-2-amine
CID 107041356
N-[[3-chloro-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]cyclopropanamine
CID 62737898
1-[5-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]ethanamine
CID 55109188
1-[4-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]-N-ethylethanamine
CID 102947693
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
N-[[3-bromo-4-[(3-methyl-1,2-oxazol-5-yl)methoxy]phenyl]methyl]propan-2-amine
CID 63045528

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine (CID 63045360) is N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine is CCn1ccnc1COc1ccc(CNC(C)C)cc1Br.
What is the InChIKey of N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine?
The InChIKey is IASOPHMFBOIABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-20-8-7-18-16(20)11-21-15-6-5-13(9-14(15)17)10-19-12(2)3/h5-9,12,19H,4,10-11H2,1-3H3.
What are the key properties of N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine?
N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine has a molecular weight of 352.28 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63045360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).