N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine

C14H15N3O2 — CID 3504403

IUPACN-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCc1cccc(C(C)Nc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C14H15N3O2/c1-10-4-3-5-12(8-10)11(2)16-14-7-6-13(9-15-14)17(18)19/h3-9,11H,1-2H3,(H,15,16)
InChIKeyGMQQKQSWIXABJH-UHFFFAOYSA-N
MW257.29 g/mol
LogP3.47
Rot. Bonds4

About N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine

N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine (PubChem CID 3504403) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
PubChem CID3504403
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC NameN-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine
SMILESCc1cccc(C(C)Nc2ccc([N+](=O)[O-])cn2)c1
InChIInChI=1S/C14H15N3O2/c1-10-4-3-5-12(8-10)11(2)16-14-7-6-13(9-15-14)17(18)19/h3-9,11H,1-2H3,(H,15,16)
InChIKeyGMQQKQSWIXABJH-UHFFFAOYSA-N
XLogP3.47
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine (CID 3504403) is N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine is Cc1cccc(C(C)Nc2ccc([N+](=O)[O-])cn2)c1.
What is the InChIKey of N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine?
The InChIKey is GMQQKQSWIXABJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10-4-3-5-12(8-10)11(2)16-14-7-6-13(9-15-14)17(18)19/h3-9,11H,1-2H3,(H,15,16).
What are the key properties of N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine?
N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine has a molecular weight of 257.29 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylphenyl)ethyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 3504403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).