2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol

C17H16N4O3 — CID 4308906

IUPAC2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccccc1O
InChIInChI=1S/C17H16N4O3/c1-20-15(12-6-4-7-14(9-12)21(23)24)11-19-17(20)18-10-13-5-2-3-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,18,19)
InChIKeySPGRTXNFMIKAJD-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.31
Rot. Bonds5

About 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol

2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol (PubChem CID 4308906) has the molecular formula C17H16N4O3 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
PubChem CID4308906
Molecular FormulaC17H16N4O3
Molecular Weight324.34 g/mol
Exact Mass324.12
IUPAC Name2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
SMILESCn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccccc1O
InChIInChI=1S/C17H16N4O3/c1-20-15(12-6-4-7-14(9-12)21(23)24)11-19-17(20)18-10-13-5-2-3-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,18,19)
InChIKeySPGRTXNFMIKAJD-UHFFFAOYSA-N
XLogP3.31
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol 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

N-[(2-chlorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine
CID 4214061
1-methyl-5-(3-nitrophenyl)-N-[(4-phenylphenyl)methyl]imidazol-2-amine
CID 3556479
N-[(2,6-dichlorophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine
CID 3432279
2,6-ditert-butyl-4-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol
CID 5180822
1-methyl-N-[(3-methylphenyl)methyl]-5-(3-nitrophenyl)imidazol-2-amine
CID 1096481
N-[(4-bromophenyl)methyl]-1-methyl-5-(3-nitrophenyl)imidazol-2-amine;oxalic acid
CID 163327459
2-[[[1-methyl-5-(4-phenylphenyl)imidazol-2-yl]amino]methyl]phenol
CID 3533703
5-(4-chlorophenyl)-1-methyl-N-[(3-nitrophenyl)methyl]imidazol-2-amine
CID 4298645
2-[[[5-(3,4-dimethylphenyl)-1-methylimidazol-2-yl]amino]methyl]phenol;oxalic acid
CID 163326889
5-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]-1-methylimidazol-2-amine
CID 3913785
N-[1-methyl-5-(4-methylphenyl)imidazol-2-yl]-3-nitrobenzamide
CID 3561615
4-[[[5-(3-bromophenyl)-1-methylimidazol-2-yl]amino]methyl]phenol
CID 35264066

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol?
The IUPAC name of 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol (CID 4308906) is 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol?
The canonical SMILES for 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol is Cn1c(-c2cccc([N+](=O)[O-])c2)cnc1NCc1ccccc1O.
What is the InChIKey of 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol?
The InChIKey is SPGRTXNFMIKAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3/c1-20-15(12-6-4-7-14(9-12)21(23)24)11-19-17(20)18-10-13-5-2-3-8-16(13)22/h2-9,11,22H,10H2,1H3,(H,18,19).
What are the key properties of 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol?
2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol has a molecular weight of 324.34 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-methyl-5-(3-nitrophenyl)imidazol-2-yl]amino]methyl]phenol is sourced from PubChem (CID 4308906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).