N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine

C14H17FN4O2 — CID 62221803

IUPACN-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O2/c1-2-5-16-9-14-17-6-7-18(14)10-11-8-12(15)3-4-13(11)19(20)21/h3-4,6-8,16H,2,5,9-10H2,1H3
InChIKeyXGIWTZXAVQZEQA-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.48
Rot. Bonds7

About N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine

N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine (PubChem CID 62221803) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
PubChem CID62221803
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC NameN-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H17FN4O2/c1-2-5-16-9-14-17-6-7-18(14)10-11-8-12(15)3-4-13(11)19(20)21/h3-4,6-8,16H,2,5,9-10H2,1H3
InChIKeyXGIWTZXAVQZEQA-UHFFFAOYSA-N
XLogP2.48
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 115981067
N-[[1-[(2,5-dimethylphenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048661
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
2-[[2-(propylaminomethyl)imidazol-1-yl]methyl]benzonitrile
CID 62221269
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
N-[[1-[(3-chloro-4-fluorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 103038794
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
N-[(1-ethylimidazol-2-yl)methyl]propan-1-amine
CID 46784352
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405526
N-[(5-fluoro-2-nitrophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 103005720
N-[[1-[(2,4,6-trimethylphenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 62549303

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine (CID 62221803) is N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine is CCCNCc1nccn1Cc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is XGIWTZXAVQZEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-2-5-16-9-14-17-6-7-18(14)10-11-8-12(15)3-4-13(11)19(20)21/h3-4,6-8,16H,2,5,9-10H2,1H3.
What are the key properties of N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine has a molecular weight of 292.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(5-fluoro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62221803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).