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

C16H22BrN3O — CID 62737335

IUPACN-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
SMILESCCn1ccnc1COc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C16H22BrN3O/c1-4-20-9-8-18-15(20)11-21-16-13(10-19-12(2)3)6-5-7-14(16)17/h5-9,12,19H,4,10-11H2,1-3H3
InChIKeyVKNIBDQORUKUOL-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.74
Rot. Bonds7

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

N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine (PubChem CID 62737335) has the molecular formula C16H22BrN3O and a molecular weight of 352.28 g/mol. Its IUPAC name is N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
PubChem CID62737335
Molecular FormulaC16H22BrN3O
Molecular Weight352.28 g/mol
Exact Mass351.09
IUPAC NameN-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
SMILESCCn1ccnc1COc1c(Br)cccc1CNC(C)C
InChIInChI=1S/C16H22BrN3O/c1-4-20-9-8-18-15(20)11-21-16-13(10-19-12(2)3)6-5-7-14(16)17/h5-9,12,19H,4,10-11H2,1-3H3
InChIKeyVKNIBDQORUKUOL-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

N-[[3-bromo-4-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 63045360
1-[3-chloro-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608626
N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63500837
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
N-[[3-bromo-2-(3-imidazol-1-ylpropoxy)phenyl]methyl]propan-2-amine
CID 61494565
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
N-[[1-[(1-ethylimidazol-2-yl)methyl]pyrrol-2-yl]methyl]propan-2-amine
CID 66402190
N-[[4-[(1-ethylimidazol-2-yl)methyl]phenyl]methyl]propan-2-amine
CID 79738337
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494
[2-[(1-ethylimidazol-2-yl)methoxy]-3-methoxyphenyl]methanol
CID 62735495
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine (CID 62737335) is N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine is CCn1ccnc1COc1c(Br)cccc1CNC(C)C.
What is the InChIKey of N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine?
The InChIKey is VKNIBDQORUKUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O/c1-4-20-9-8-18-15(20)11-21-16-13(10-19-12(2)3)6-5-7-14(16)17/h5-9,12,19H,4,10-11H2,1-3H3.
What are the key properties of N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine?
N-[[3-bromo-2-[(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-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 62737335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).