N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine

C14H17FN4O2 — CID 115981067

IUPACN-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17FN4O2/c1-2-3-16-9-14-17-4-5-18(14)10-11-6-12(15)8-13(7-11)19(20)21/h4-8,16H,2-3,9-10H2,1H3
InChIKeyLEWOZKBHFZLIAW-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.48
Rot. Bonds7

About N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine

N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine (PubChem CID 115981067) has the molecular formula C14H17FN4O2 and a molecular weight of 292.31 g/mol. Its IUPAC name is N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
PubChem CID115981067
Molecular FormulaC14H17FN4O2
Molecular Weight292.31 g/mol
Exact Mass292.13
IUPAC NameN-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
SMILESCCCNCc1nccn1Cc1cc(F)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H17FN4O2/c1-2-3-16-9-14-17-4-5-18(14)10-11-6-12(15)8-13(7-11)19(20)21/h4-8,16H,2-3,9-10H2,1H3
InChIKeyLEWOZKBHFZLIAW-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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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine (CID 115981067) is N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine is CCCNCc1nccn1Cc1cc(F)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
The InChIKey is LEWOZKBHFZLIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O2/c1-2-3-16-9-14-17-4-5-18(14)10-11-6-12(15)8-13(7-11)19(20)21/h4-8,16H,2-3,9-10H2,1H3.
What are the key properties of N-[[1-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine?
N-[[1-[(3-fluoro-5-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-[(3-fluoro-5-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 115981067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).