N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline

C15H20N4O2 — CID 133398109

IUPACN,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1N(C)CCCn1ccnc1C
InChIInChI=1S/C15H20N4O2/c1-12-6-4-7-14(19(20)21)15(12)17(3)9-5-10-18-11-8-16-13(18)2/h4,6-8,11H,5,9-10H2,1-3H3
InChIKeyHQWHHHAIXNEWCO-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.93
Rot. Bonds6

About N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline

N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline (PubChem CID 133398109) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline.

Molecular Properties

Compound NameN,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
PubChem CID133398109
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline
SMILESCc1cccc([N+](=O)[O-])c1N(C)CCCn1ccnc1C
InChIInChI=1S/C15H20N4O2/c1-12-6-4-7-14(19(20)21)15(12)17(3)9-5-10-18-11-8-16-13(18)2/h4,6-8,11H,5,9-10H2,1-3H3
InChIKeyHQWHHHAIXNEWCO-UHFFFAOYSA-N
XLogP2.93
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.93
H-Bond Donors ≤ 50
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-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-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

N,N'-dimethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115551200
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-8-nitroisoquinolin-5-amine
CID 133398230
3-(2,4-dimethyl-5-nitrophenyl)-1-methyl-1-[3-(2-methylimidazol-1-yl)propyl]urea
CID 86794424
N-[2-(2-methylimidazol-1-yl)ethyl]-2-nitroaniline
CID 134162278
2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
CID 107351714
N,2-dimethyl-N-(2-methylprop-2-enyl)-6-nitroaniline
CID 133439171
N,3-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]quinoxalin-2-amine
CID 133398160
N-ethyl-4-[3-(2-methylimidazol-1-yl)propylamino]-3-nitro-N-phenylbenzenesulfonamide
CID 167914304
N-methyl-N-[3-(2-methylimidazol-1-yl)propyl]-4-(trifluoromethyl)pyridin-2-amine
CID 133398196
4-methoxy-N-[3-(2-methylimidazol-1-yl)propyl]-3-nitrobenzenesulfonamide
CID 55819839
2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982
2-[butyl(methyl)amino]-3-nitrobenzoic acid
CID 112576803

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline?
The IUPAC name of N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline (CID 133398109) is N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline.
What is the SMILES notation for N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline?
The canonical SMILES for N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline is Cc1cccc([N+](=O)[O-])c1N(C)CCCn1ccnc1C.
What is the InChIKey of N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline?
The InChIKey is HQWHHHAIXNEWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-12-6-4-7-14(19(20)21)15(12)17(3)9-5-10-18-11-8-16-13(18)2/h4,6-8,11H,5,9-10H2,1-3H3.
What are the key properties of N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline?
N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline has a molecular weight of 288.35 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[3-(2-methylimidazol-1-yl)propyl]-6-nitroaniline is sourced from PubChem (CID 133398109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).