1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine

C13H16N4O2 — CID 43650518

IUPAC1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCCCC(N)c1ncc(-c2ccccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C13H16N4O2/c1-2-5-10(14)13-15-8-11(16-13)9-6-3-4-7-12(9)17(18)19/h3-4,6-8,10H,2,5,14H2,1H3,(H,15,16)
InChIKeyHBTCZCUDFSCODN-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.78
Rot. Bonds5

About 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine

1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine (PubChem CID 43650518) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine
PubChem CID43650518
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC Name1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine
SMILESCCCC(N)c1ncc(-c2ccccc2[N+](=O)[O-])[nH]1
InChIInChI=1S/C13H16N4O2/c1-2-5-10(14)13-15-8-11(16-13)9-6-3-4-7-12(9)17(18)19/h3-4,6-8,10H,2,5,14H2,1H3,(H,15,16)
InChIKeyHBTCZCUDFSCODN-UHFFFAOYSA-N
XLogP2.78
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]propan-2-amine
CID 60843194
(1S)-1-(5-phenyl-1H-imidazol-2-yl)pentan-1-amine
CID 67213867
1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]cyclopropan-1-amine
CID 65459808
(1R)-1-(2-nitro-3-pyridinyl)butan-1-amine
CID 55262751
1-[5-(furan-2-yl)-1H-imidazol-2-yl]pentan-1-amine
CID 60846811
1-[4-(2-nitrophenyl)-1,3-thiazol-2-yl]propan-1-amine
CID 61338780
1-(2-nitrophenyl)pentan-3-amine
CID 43370528
N-[[2-(2-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109203
3-methoxy-1-[5-(4-methylsulfonylphenyl)-1H-imidazol-2-yl]propan-1-amine
CID 62475459
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
[2-(2-nitrophenyl)-1H-imidazol-5-yl]methanol
CID 63108243
(1S)-1-[5-(3-bromophenyl)-1H-imidazol-2-yl]heptan-1-amine
CID 67214458

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine?
The IUPAC name of 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine (CID 43650518) is 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine.
What is the SMILES notation for 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine?
The canonical SMILES for 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine is CCCC(N)c1ncc(-c2ccccc2[N+](=O)[O-])[nH]1.
What is the InChIKey of 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine?
The InChIKey is HBTCZCUDFSCODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-2-5-10(14)13-15-8-11(16-13)9-6-3-4-7-12(9)17(18)19/h3-4,6-8,10H,2,5,14H2,1H3,(H,15,16).
What are the key properties of 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine?
1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine has a molecular weight of 260.30 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-nitrophenyl)-1H-imidazol-2-yl]butan-1-amine is sourced from PubChem (CID 43650518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).