N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine

C14H18BrN3O — CID 106951277

IUPACN-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ccc(OC)c(Br)c2)[nH]1
InChIInChI=1S/C14H18BrN3O/c1-3-6-16-8-11-9-17-14(18-11)10-4-5-13(19-2)12(15)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyRMHCPJZBDILOTK-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.35
Rot. Bonds6

About N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine

N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine (PubChem CID 106951277) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
PubChem CID106951277
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC NameN-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(-c2ccc(OC)c(Br)c2)[nH]1
InChIInChI=1S/C14H18BrN3O/c1-3-6-16-8-11-9-17-14(18-11)10-4-5-13(19-2)12(15)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyRMHCPJZBDILOTK-UHFFFAOYSA-N
XLogP3.35
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(4-fluoro-3-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 107923117
2-(3-bromo-4-methoxyphenyl)-4-(propylaminomethyl)-1H-pyrimidin-6-one
CID 136827172
N-[[2-(4-ethylsulfanylphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 106849875
N-[[5-(3-bromo-4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62137567
N-[[2-[(3,4-dimethoxyphenyl)methyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 63109166
[2-(4-methoxy-3-methylphenyl)-1H-imidazol-5-yl]methanol
CID 63108344
N-[[2-(2-chlorophenyl)-1H-imidazol-5-yl]methyl]propan-1-amine
CID 63109257
N-[[2-(3-bromo-4-fluorophenyl)-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
CID 82802315
3-(3-bromo-4-methoxyphenyl)-N-propylpyrazin-2-amine
CID 112559397
2-[2-(3,4-dimethoxyphenyl)-1H-imidazol-5-yl]acetonitrile
CID 82386420
[2-(3-chloro-4-methoxyphenyl)-1H-imidazol-5-yl]methanol
CID 65022073
2-(3-bromo-4-methoxyphenyl)-4-hydroxy-5-propyl-1H-pyrimidin-6-one
CID 63611790

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine (CID 106951277) is N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine is CCCNCc1cnc(-c2ccc(OC)c(Br)c2)[nH]1.
What is the InChIKey of N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
The InChIKey is RMHCPJZBDILOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-3-6-16-8-11-9-17-14(18-11)10-4-5-13(19-2)12(15)7-10/h4-5,7,9,16H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine?
N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine has a molecular weight of 324.22 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-bromo-4-methoxyphenyl)-1H-imidazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106951277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).