3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol

C13H16BrN3O — CID 111118388

IUPAC3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol
SMILESOCCCNCc1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C13H16BrN3O/c14-11-4-2-10(3-5-11)12-8-16-13(17-12)9-15-6-1-7-18/h2-5,8,15,18H,1,6-7,9H2,(H,16,17)
InChIKeyMTAOEUFVORRYLR-UHFFFAOYSA-N
MW310.19 g/mol
LogP2.31
Rot. Bonds6

About 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol

3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol (PubChem CID 111118388) has the molecular formula C13H16BrN3O and a molecular weight of 310.19 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol
PubChem CID111118388
Molecular FormulaC13H16BrN3O
Molecular Weight310.19 g/mol
Exact Mass309.05
IUPAC Name3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol
SMILESOCCCNCc1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C13H16BrN3O/c14-11-4-2-10(3-5-11)12-8-16-13(17-12)9-15-6-1-7-18/h2-5,8,15,18H,1,6-7,9H2,(H,16,17)
InChIKeyMTAOEUFVORRYLR-UHFFFAOYSA-N
XLogP2.31
TPSA60.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]-2-methylpropan-1-ol
CID 111421674
3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]pentan-1-ol
CID 111449262
[5-(4-bromophenyl)-1H-imidazol-2-yl]methylurea
CID 143516652
N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-2-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 119129489
N-[[5-[4-(5-bromothiophen-2-yl)phenyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 130415020
4-[[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962048
2-[5-[4-(4-bromophenyl)phenyl]-1H-imidazol-2-yl]ethylcarbamic acid
CID 67370873
methyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]acetate
CID 116880250
N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-3-propan-2-yloxypropan-1-amine
CID 119128377
3-[5-(4-aminophenyl)-1H-imidazol-2-yl]propan-1-ol
CID 155232141
N-[[5-[2-[4-[2-(propylaminomethyl)-1H-imidazol-5-yl]phenyl]ethyl]-1H-imidazol-2-yl]methyl]propan-1-amine
CID 123743795
N-[[5-(4-butan-2-ylphenyl)-1H-imidazol-2-yl]methyl]ethanamine
CID 116877297

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol?
The IUPAC name of 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol (CID 111118388) is 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol is OCCCNCc1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol?
The InChIKey is MTAOEUFVORRYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O/c14-11-4-2-10(3-5-11)12-8-16-13(17-12)9-15-6-1-7-18/h2-5,8,15,18H,1,6-7,9H2,(H,16,17).
What are the key properties of 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol?
3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol has a molecular weight of 310.19 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methylamino]propan-1-ol is sourced from PubChem (CID 111118388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).