N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine

C15H20BrN3O — CID 66139711

IUPACN-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCc1cncn1C
InChIInChI=1S/C15H20BrN3O/c1-3-6-17-8-12-7-13(16)4-5-15(12)20-10-14-9-18-11-19(14)2/h4-5,7,9,11,17H,3,6,8,10H2,1-2H3
InChIKeyDBZNIVAHUFCYPE-UHFFFAOYSA-N
MW338.25 g/mol
LogP3.26
Rot. Bonds7

About N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine

N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66139711) has the molecular formula C15H20BrN3O and a molecular weight of 338.25 g/mol. Its IUPAC name is N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID66139711
Molecular FormulaC15H20BrN3O
Molecular Weight338.25 g/mol
Exact Mass337.08
IUPAC NameN-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(Br)ccc1OCc1cncn1C
InChIInChI=1S/C15H20BrN3O/c1-3-6-17-8-12-7-13(16)4-5-15(12)20-10-14-9-18-11-19(14)2/h4-5,7,9,11,17H,3,6,8,10H2,1-2H3
InChIKeyDBZNIVAHUFCYPE-UHFFFAOYSA-N
XLogP3.26
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[5-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine
CID 66140107
N-[[5-bromo-2-(pyridin-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 18778240
N-[[5-bromo-2-[(3-cyclopropylimidazol-4-yl)methoxy]phenyl]methyl]ethanamine
CID 66155021
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
N-[[5-bromo-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 60881052
1-[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]ethanone
CID 66139530
N-[(5-bromo-2-heptoxyphenyl)methyl]propan-1-amine
CID 43277545
2-methyl-N-[[5-methyl-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 66141510
N-[[5-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106449718
N-[[5-bromo-2-(3-methoxypropoxy)phenyl]methyl]propan-1-amine
CID 54935828
2-[4-bromo-2-(propylaminomethyl)phenoxy]acetonitrile
CID 60883116
N-[[5-bromo-2-(2-pyridin-3-ylethoxy)phenyl]methyl]propan-1-amine
CID 63264975

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine (CID 66139711) is N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(Br)ccc1OCc1cncn1C.
What is the InChIKey of N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is DBZNIVAHUFCYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O/c1-3-6-17-8-12-7-13(16)4-5-15(12)20-10-14-9-18-11-19(14)2/h4-5,7,9,11,17H,3,6,8,10H2,1-2H3.
What are the key properties of N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine?
N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 338.25 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66139711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).