N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine

C14H15BrN4O2 — CID 62221107

IUPACN-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2CNC2CC2)c(Br)c1
InChIInChI=1S/C14H15BrN4O2/c15-13-7-12(19(20)21)4-1-10(13)9-18-6-5-16-14(18)8-17-11-2-3-11/h1,4-7,11,17H,2-3,8-9H2
InChIKeyLALLQQBDGJQARN-UHFFFAOYSA-N
MW351.20 g/mol
LogP2.85
Rot. Bonds6

About N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine

N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine (PubChem CID 62221107) has the molecular formula C14H15BrN4O2 and a molecular weight of 351.20 g/mol. Its IUPAC name is N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine
PubChem CID62221107
Molecular FormulaC14H15BrN4O2
Molecular Weight351.20 g/mol
Exact Mass350.04
IUPAC NameN-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine
SMILESO=[N+]([O-])c1ccc(Cn2ccnc2CNC2CC2)c(Br)c1
InChIInChI=1S/C14H15BrN4O2/c15-13-7-12(19(20)21)4-1-10(13)9-18-6-5-16-14(18)8-17-11-2-3-11/h1,4-7,11,17H,2-3,8-9H2
InChIKeyLALLQQBDGJQARN-UHFFFAOYSA-N
XLogP2.85
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-bromo-4-nitrophenyl)methyl]-2-thiophen-2-ylimidazole
CID 116621533
N-[[1-[(4-bromophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine
CID 62222363
[1-[(2-fluoro-4-nitrophenyl)methyl]imidazol-2-yl]methanol
CID 166178500
N-[(2-bromo-4-nitrophenyl)methyl]-2,6-dimethylpiperidin-1-amine
CID 83021877
5-[[2-[(cyclopropylamino)methyl]imidazol-1-yl]methyl]-2-fluorobenzonitrile
CID 107883281
N-[(2-bromo-4-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79359132
(2R)-1-[(2-bromo-4-nitrophenyl)methyl]-2-methylpiperidine
CID 95910894
3-[(2-bromo-4-nitrophenyl)methylamino]-1-methylpyrrolidin-2-one
CID 104952511
[2-[(2-ethylimidazol-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 62244833
N-[(2,4-dinitrophenyl)methyl]cyclohexanamine
CID 66223052
1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79114040
2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406053

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine (CID 62221107) is N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine is O=[N+]([O-])c1ccc(Cn2ccnc2CNC2CC2)c(Br)c1.
What is the InChIKey of N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine?
The InChIKey is LALLQQBDGJQARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN4O2/c15-13-7-12(19(20)21)4-1-10(13)9-18-6-5-16-14(18)8-17-11-2-3-11/h1,4-7,11,17H,2-3,8-9H2.
What are the key properties of N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine?
N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine has a molecular weight of 351.20 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-bromo-4-nitrophenyl)methyl]imidazol-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62221107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).