N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine

C17H23BrN4 — CID 119128419

IUPACN-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2ncc(-c3cccc(Br)c3)[nH]2)C1
InChIInChI=1S/C17H23BrN4/c1-2-22-7-6-13(12-22)9-19-11-17-20-10-16(21-17)14-4-3-5-15(18)8-14/h3-5,8,10,13,19H,2,6-7,9,11-12H2,1H3,(H,20,21)
InChIKeyMHZZUIXJOMTVMU-UHFFFAOYSA-N
MW363.30 g/mol
LogP3.27
Rot. Bonds6

About N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine

N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine (PubChem CID 119128419) has the molecular formula C17H23BrN4 and a molecular weight of 363.30 g/mol. Its IUPAC name is N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine.

Molecular Properties

Compound NameN-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
PubChem CID119128419
Molecular FormulaC17H23BrN4
Molecular Weight363.30 g/mol
Exact Mass362.11
IUPAC NameN-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine
SMILESCCN1CCC(CNCc2ncc(-c3cccc(Br)c3)[nH]2)C1
InChIInChI=1S/C17H23BrN4/c1-2-22-7-6-13(12-22)9-19-11-17-20-10-16(21-17)14-4-3-5-15(18)8-14/h3-5,8,10,13,19H,2,6-7,9,11-12H2,1H3,(H,20,21)
InChIKeyMHZZUIXJOMTVMU-UHFFFAOYSA-N
XLogP3.27
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The IUPAC name of N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine (CID 119128419) is N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine.
What is the SMILES notation for N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The canonical SMILES for N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine is CCN1CCC(CNCc2ncc(-c3cccc(Br)c3)[nH]2)C1.
What is the InChIKey of N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
The InChIKey is MHZZUIXJOMTVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4/c1-2-22-7-6-13(12-22)9-19-11-17-20-10-16(21-17)14-4-3-5-15(18)8-14/h3-5,8,10,13,19H,2,6-7,9,11-12H2,1H3,(H,20,21).
What are the key properties of N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine?
N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine has a molecular weight of 363.30 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]-1-(1-ethylpyrrolidin-3-yl)methanamine is sourced from PubChem (CID 119128419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).