N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine

C19H19FN4O2 — CID 5279044

IUPACN-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCNC(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2/c1-14-22-13-18(24(25)26)23(14)12-11-21-19(15-5-3-2-4-6-15)16-7-9-17(20)10-8-16/h2-10,13,19,21H,11-12H2,1H3
InChIKeyLWUZPSVUGHFNCX-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.62
Rot. Bonds7

About N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine

N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine (PubChem CID 5279044) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
PubChem CID5279044
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC NameN-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
SMILESCc1ncc([N+](=O)[O-])n1CCNC(c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O2/c1-14-22-13-18(24(25)26)23(14)12-11-21-19(15-5-3-2-4-6-15)16-7-9-17(20)10-8-16/h2-10,13,19,21H,11-12H2,1H3
InChIKeyLWUZPSVUGHFNCX-UHFFFAOYSA-N
XLogP3.62
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The IUPAC name of N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine (CID 5279044) is N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine.
What is the SMILES notation for N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The canonical SMILES for N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine is Cc1ncc([N+](=O)[O-])n1CCNC(c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
The InChIKey is LWUZPSVUGHFNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-14-22-13-18(24(25)26)23(14)12-11-21-19(15-5-3-2-4-6-15)16-7-9-17(20)10-8-16/h2-10,13,19,21H,11-12H2,1H3.
What are the key properties of N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine?
N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine has a molecular weight of 354.39 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine is sourced from PubChem (CID 5279044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).