N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine

C15H19Br2N3O — CID 61071467

IUPACN-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESCOc1c(Br)cc(Br)cc1CNCCCCn1ccnc1
InChIInChI=1S/C15H19Br2N3O/c1-21-15-12(8-13(16)9-14(15)17)10-18-4-2-3-6-20-7-5-19-11-20/h5,7-9,11,18H,2-4,6,10H2,1H3
InChIKeyCPEDKSWNYLITAU-UHFFFAOYSA-N
MW417.15 g/mol
LogP3.99
Rot. Bonds8

About N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine

N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine (PubChem CID 61071467) has the molecular formula C15H19Br2N3O and a molecular weight of 417.15 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine
PubChem CID61071467
Molecular FormulaC15H19Br2N3O
Molecular Weight417.15 g/mol
Exact Mass414.99
IUPAC NameN-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine
SMILESCOc1c(Br)cc(Br)cc1CNCCCCn1ccnc1
InChIInChI=1S/C15H19Br2N3O/c1-21-15-12(8-13(16)9-14(15)17)10-18-4-2-3-6-20-7-5-19-11-20/h5,7-9,11,18H,2-4,6,10H2,1H3
InChIKeyCPEDKSWNYLITAU-UHFFFAOYSA-N
XLogP3.99
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.15
LogP ≤ 53.99
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

4-imidazol-1-yl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
CID 61069061
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 66535681
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 104626755
N-[(5-bromo-2-propoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 29224809
4-imidazol-1-yl-N-[(4-methoxyphenyl)methyl]butan-1-amine
CID 61069437
N-[(4-bromothiophen-2-yl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 61067220
N-[(5-bromo-3-pyridinyl)methyl]-4-imidazol-1-ylbutan-1-amine
CID 113454152
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155329
N-[(3,5-dimethoxyphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 28832043
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156531
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17155333
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-3-ethenoxypropan-1-amine
CID 43220909

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The IUPAC name of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine (CID 61071467) is N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The canonical SMILES for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine is COc1c(Br)cc(Br)cc1CNCCCCn1ccnc1.
What is the InChIKey of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
The InChIKey is CPEDKSWNYLITAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2N3O/c1-21-15-12(8-13(16)9-14(15)17)10-18-4-2-3-6-20-7-5-19-11-20/h5,7-9,11,18H,2-4,6,10H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine?
N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine has a molecular weight of 417.15 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-imidazol-1-ylbutan-1-amine is sourced from PubChem (CID 61071467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).