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

C13H16N4O2 — CID 104942316

IUPAC(1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine
SMILESCC[C@@H](N)c1cncn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O2/c1-2-12(14)13-7-15-9-16(13)8-10-3-5-11(6-4-10)17(18)19/h3-7,9,12H,2,8,14H2,1H3/t12-/m1/s1
InChIKeyDPOBKJMRNIXFFE-GFCCVEGCSA-N
MW260.30 g/mol
LogP2.25
Rot. Bonds5

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

(1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine (PubChem CID 104942316) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is (1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine.

Molecular Properties

Compound Name(1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine
PubChem CID104942316
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name(1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine
SMILESCC[C@@H](N)c1cncn1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H16N4O2/c1-2-12(14)13-7-15-9-16(13)8-10-3-5-11(6-4-10)17(18)19/h3-7,9,12H,2,8,14H2,1H3/t12-/m1/s1
InChIKeyDPOBKJMRNIXFFE-GFCCVEGCSA-N
XLogP2.25
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.25
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

(1R)-1-[3-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propan-1-amine
CID 104942663
2-methyl-1-[3-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-1-amine
CID 102969562
(1R)-1-[3-[(3-nitrophenyl)methyl]imidazol-4-yl]ethanamine
CID 104942893
(1R)-1-[3-[(3-methylphenyl)methyl]imidazol-4-yl]propan-1-amine
CID 104942333
(1R)-1-[3-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]propan-1-amine
CID 104942643
1-[1-[(4-nitrophenyl)methyl]triazol-4-yl]propan-1-amine
CID 106227889
(1R)-1-[3-(3-methyl-2-propan-2-ylbutyl)imidazol-4-yl]propan-1-amine
CID 102909113
(1R)-1-[3-[(5-methyl-1,3-oxazol-2-yl)methyl]imidazol-4-yl]propan-1-amine
CID 106377532
1-[3-[(4-bromophenyl)methyl]imidazol-4-yl]propan-1-ol
CID 22466867
2-amino-2-[3-[[4-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]ethanol
CID 114705699
7-[(4-nitrophenyl)methyl]purin-6-amine
CID 12814942
1-[(4-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 17352713

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine?
The IUPAC name of (1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine (CID 104942316) is (1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine.
What is the SMILES notation for (1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine?
The canonical SMILES for (1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine is CC[C@@H](N)c1cncn1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine?
The InChIKey is DPOBKJMRNIXFFE-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-12(14)13-7-15-9-16(13)8-10-3-5-11(6-4-10)17(18)19/h3-7,9,12H,2,8,14H2,1H3/t12-/m1/s1.
What are the key properties of (1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine?
(1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine has a molecular weight of 260.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-[(4-nitrophenyl)methyl]imidazol-4-yl]propan-1-amine is sourced from PubChem (CID 104942316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).