N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine

C13H16N4O2 — CID 60841562

IUPACN-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine
SMILESCNCCCc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C13H16N4O2/c1-14-7-3-6-13-15-9-12(16-13)10-4-2-5-11(8-10)17(18)19/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)
InChIKeyBMWATKIPTYSXKL-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.14
Rot. Bonds6

About N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine

N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine (PubChem CID 60841562) has the molecular formula C13H16N4O2 and a molecular weight of 260.30 g/mol. Its IUPAC name is N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine
PubChem CID60841562
Molecular FormulaC13H16N4O2
Molecular Weight260.30 g/mol
Exact Mass260.13
IUPAC NameN-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine
SMILESCNCCCc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C13H16N4O2/c1-14-7-3-6-13-15-9-12(16-13)10-4-2-5-11(8-10)17(18)19/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16)
InChIKeyBMWATKIPTYSXKL-UHFFFAOYSA-N
XLogP2.14
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-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

3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60849764
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
3-[5-(2,3-dihydro-1H-inden-5-yl)-1H-imidazol-2-yl]-N-methylpropan-1-amine
CID 116876962
N-[2-[5-(4-nitrophenyl)-1H-imidazol-2-yl]ethyl]propan-2-amine
CID 60853279
3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 60851877
N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109227
3-[5-[4-(difluoromethoxy)phenyl]-1H-imidazol-2-yl]-N-methylpropan-1-amine
CID 60841557
N-butan-2-yl-6-(3-nitrophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110432166
2-methyl-N-[[2-(3-nitrophenyl)-1H-imidazol-5-yl]methyl]propan-2-amine
CID 63109153
2-[5-(3-nitrophenyl)pyrimidin-2-yl]ethanamine
CID 135155089
2-(methoxymethyl)-6-(3-nitrophenyl)-1H-pyrimidine-4-thione
CID 106515751
N-[5-(3-nitrophenyl)-1H-pyrazol-3-yl]acetamide
CID 71934897

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine?
The IUPAC name of N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine (CID 60841562) is N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine.
What is the SMILES notation for N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine?
The canonical SMILES for N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine is CNCCCc1ncc(-c2cccc([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine?
The InChIKey is BMWATKIPTYSXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O2/c1-14-7-3-6-13-15-9-12(16-13)10-4-2-5-11(8-10)17(18)19/h2,4-5,8-9,14H,3,6-7H2,1H3,(H,15,16).
What are the key properties of N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine?
N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine has a molecular weight of 260.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[5-(3-nitrophenyl)-1H-imidazol-2-yl]propan-1-amine is sourced from PubChem (CID 60841562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).