1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine

C13H16N4O2 — CID 106721091

IUPAC1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
SMILESCC(N)Cc1cn(Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H16N4O2/c1-10(14)6-12-8-16(9-15-12)7-11-4-2-3-5-13(11)17(18)19/h2-5,8-10H,6-7,14H2,1H3
InChIKeyNWDXXHLGTGTBPS-UHFFFAOYSA-N
MW260.30 g/mol
LogP1.73
Rot. Bonds5

About 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine

1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine (PubChem CID 106721091) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
PubChem CID106721091
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine
SMILESCC(N)Cc1cn(Cc2ccccc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H16N4O2/c1-10(14)6-12-8-16(9-15-12)7-11-4-2-3-5-13(11)17(18)19/h2-5,8-10H,6-7,14H2,1H3
InChIKeyNWDXXHLGTGTBPS-UHFFFAOYSA-N
XLogP1.73
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 ≤ 51.73
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

1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 106721326
[1-[(2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718040
methyl (2S)-2-amino-3-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propanoate
CID 11781669
1-[1-[(2-fluoro-3-nitrophenyl)methyl]imidazol-4-yl]butan-2-amine
CID 107353587
4-(chloromethyl)-1-[(2-methyl-3-nitrophenyl)methyl]imidazole
CID 106720717
1-[1-[2-(4-nitrophenyl)ethyl]imidazol-4-yl]propan-2-amine
CID 106721204
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721221
1-[(2-bromo-3-nitrophenyl)methyl]-4-(chloromethyl)imidazole
CID 114048895
1-[1-[[4-(2-aminopropyl)imidazol-1-yl]methyl]imidazol-4-yl]propan-2-amine
CID 59827554
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
[1-[(4-bromo-2-nitrophenyl)methyl]imidazol-4-yl]methanamine
CID 106718161
1-[1-[(4-propan-2-ylphenyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721205

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine?
The IUPAC name of 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine (CID 106721091) is 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine.
What is the SMILES notation for 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine?
The canonical SMILES for 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine is CC(N)Cc1cn(Cc2ccccc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine?
The InChIKey is NWDXXHLGTGTBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-10(14)6-12-8-16(9-15-12)7-11-4-2-3-5-13(11)17(18)19/h2-5,8-10H,6-7,14H2,1H3.
What are the key properties of 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine?
1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine has a molecular weight of 260.30 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-nitrophenyl)methyl]imidazol-4-yl]propan-2-amine is sourced from PubChem (CID 106721091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).