N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline

C12H14N4O2 — CID 134162278

IUPACN-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
SMILESCc1nccn1CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-10-13-6-8-15(10)9-7-14-11-4-2-3-5-12(11)16(17)18/h2-6,8,14H,7,9H2,1H3
InChIKeyPMPHXVVKDLYLHP-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.21
Rot. Bonds5

About N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline

N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline (PubChem CID 134162278) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound NameN-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
PubChem CID134162278
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
SMILESCc1nccn1CCNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N4O2/c1-10-13-6-8-15(10)9-7-14-11-4-2-3-5-12(11)16(17)18/h2-6,8,14H,7,9H2,1H3
InChIKeyPMPHXVVKDLYLHP-UHFFFAOYSA-N
XLogP2.21
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.21
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'}

Analyze N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline 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

2-fluoro-3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 114254602
N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 167914304
N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
CID 133398109
2-nitro-N-[2-(1,2,4-triazol-1-yl)ethyl]aniline
CID 117059008
trimethyl-[2-(2-nitroanilino)ethyl]azanium
CID 18993728
N-(3-methylbutyl)-2-nitroaniline
CID 21476259
3-chloro-2-fluoro-N-[2-(2-methylimidazol-1-yl)ethyl]aniline
CID 54961505
N-[2-(2-methylpyrazol-3-yl)ethyl]-2-nitroaniline
CID 104696049
N-(2-nitrophenyl)-N'-pyridin-2-ylethane-1,2-diamine
CID 37104675
2-nitro-N-(2-pyrrolidin-1-ylethyl)aniline
CID 60658869
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline?
The IUPAC name of N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline (CID 134162278) is N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline?
The canonical SMILES for N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline is Cc1nccn1CCNc1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline?
The InChIKey is PMPHXVVKDLYLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-10-13-6-8-15(10)9-7-14-11-4-2-3-5-12(11)16(17)18/h2-6,8,14H,7,9H2,1H3.
What are the key properties of N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline?
N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 134162278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).