(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine

C12H14N4O2 — CID 104942893

IUPAC(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
SMILESC[C@@H](N)c1cncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c1-9(13)12-6-14-8-15(12)7-10-3-2-4-11(5-10)16(17)18/h2-6,8-9H,7,13H2,1H3/t9-/m1/s1
InChIKeyFUKZVTZBOXMSAM-SECBINFHSA-N
MW246.27 g/mol
LogP1.86
Rot. Bonds4

About (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine

(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine (PubChem CID 104942893) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
PubChem CID104942893
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
SMILESC[C@@H](N)c1cncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N4O2/c1-9(13)12-6-14-8-15(12)7-10-3-2-4-11(5-10)16(17)18/h2-6,8-9H,7,13H2,1H3/t9-/m1/s1
InChIKeyFUKZVTZBOXMSAM-SECBINFHSA-N
XLogP1.86
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.86
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

(1S)-1-[3-[2-(3-methoxyphenyl)ethyl]imidazol-4-yl]ethanamine
CID 114009439
1-(3-nitrophenyl)propan-2-amine;hydrochloride
CID 22461228
1-[(3-nitrophenyl)methyl]-5-[(2S)-pyrrolidin-2-yl]imidazole
CID 104942894
(1S)-1-[3-[(3-chloro-4-fluorophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942900
2-methyl-1-[3-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-1-amine
CID 102969562
N-ethyl-1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 79102455
1-[1-[(3-nitrophenyl)methyl]pyrrol-2-yl]butan-2-amine
CID 66403858
4-(2-methylpropyl)-1-[(3-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 67487616
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
3-bromo-5-methyl-1-[(3-nitrophenyl)methyl]pyrazole
CID 172847975
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine?
The IUPAC name of (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine (CID 104942893) is (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine.
What is the SMILES notation for (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine?
The canonical SMILES for (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine is C[C@@H](N)c1cncn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine?
The InChIKey is FUKZVTZBOXMSAM-SECBINFHSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9(13)12-6-14-8-15(12)7-10-3-2-4-11(5-10)16(17)18/h2-6,8-9H,7,13H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine?
(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine has a molecular weight of 246.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine is sourced from PubChem (CID 104942893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).