N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine

C11H16N2O2 — CID 43509035

IUPACN-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
SMILESCCCNCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H16N2O2/c1-3-7-12-8-10-5-4-6-11(9(10)2)13(14)15/h4-6,12H,3,7-8H2,1-2H3
InChIKeyJSWYMRASMBFEAA-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.40
Rot. Bonds5

About N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine

N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine (PubChem CID 43509035) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
PubChem CID43509035
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
SMILESCCCNCc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C11H16N2O2/c1-3-7-12-8-10-5-4-6-11(9(10)2)13(14)15/h4-6,12H,3,7-8H2,1-2H3
InChIKeyJSWYMRASMBFEAA-UHFFFAOYSA-N
XLogP2.40
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-methyl-3-nitrophenyl)methyl]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

N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 43591038
2-nitro-6-(propylaminomethyl)phenol
CID 138521206
2-[(2-methyl-3-nitrophenyl)methylamino]ethylurea
CID 83113507
N-[(2-methyl-3-nitrophenyl)methyl]-2-[(2-methylpropan-2-yl)oxy]ethanamine
CID 103114868
N-[(2-methyl-3-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760132
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
5,5,5-trifluoro-N-[(2-methyl-3-nitrophenyl)methyl]pentan-1-amine
CID 115518960
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
1,1-dimethyl-3-[2-[(2-methyl-3-nitrophenyl)methylamino]ethyl]urea
CID 83120900
N-[(2-methyl-3-nitrophenyl)methyl]-2-thiophen-2-ylethanamine
CID 43509008
2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
CID 106309658

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine (CID 43509035) is N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine is CCCNCc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine?
The InChIKey is JSWYMRASMBFEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-7-12-8-10-5-4-6-11(9(10)2)13(14)15/h4-6,12H,3,7-8H2,1-2H3.
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine?
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine has a molecular weight of 208.26 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine is sourced from PubChem (CID 43509035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).