N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine

C13H15ClN4O2 — CID 63746341

IUPACN-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
SMILESCCNCc1nccn1Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O2/c1-2-15-8-13-16-6-7-17(13)9-10-11(14)4-3-5-12(10)18(19)20/h3-7,15H,2,8-9H2,1H3
InChIKeyOWDUVINXNDKUKV-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.60
Rot. Bonds6

About N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine

N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine (PubChem CID 63746341) has the molecular formula C13H15ClN4O2 and a molecular weight of 294.74 g/mol. Its IUPAC name is N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
PubChem CID63746341
Molecular FormulaC13H15ClN4O2
Molecular Weight294.74 g/mol
Exact Mass294.09
IUPAC NameN-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
SMILESCCNCc1nccn1Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15ClN4O2/c1-2-15-8-13-16-6-7-17(13)9-10-11(14)4-3-5-12(10)18(19)20/h3-7,15H,2,8-9H2,1H3
InChIKeyOWDUVINXNDKUKV-UHFFFAOYSA-N
XLogP2.60
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.60
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-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine 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-[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]propan-2-amine
CID 63745843
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[[1-[(2,6-dichlorophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 55048807
N-[[1-[(2-chloro-6-nitrophenyl)methyl]pyrrol-2-yl]methyl]propan-1-amine
CID 66400792
N-[[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 102856727
N-[(1-benzylimidazol-2-yl)methyl]ethanamine;hydrochloride
CID 45156296
N-[[1-[(5-chloro-2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-1-amine
CID 79556012
N-methyl-1-[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methanamine
CID 55048706
1-[(2-chloro-6-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79104409
2-[(2-ethylimidazol-1-yl)methyl]-N-methyl-6-nitroaniline
CID 107351853
N-[[1-[(2-nitrophenyl)methyl]imidazol-2-yl]methyl]propan-2-amine
CID 62221100
2-(chloromethyl)-1-[(2,6-dichlorophenyl)methyl]imidazole
CID 62223786

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine (CID 63746341) is N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine is CCNCc1nccn1Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine?
The InChIKey is OWDUVINXNDKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O2/c1-2-15-8-13-16-6-7-17(13)9-10-11(14)4-3-5-12(10)18(19)20/h3-7,15H,2,8-9H2,1H3.
What are the key properties of N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine?
N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine has a molecular weight of 294.74 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 63746341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).