4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine

C15H18N4O2 — CID 118242644

IUPAC4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCc1c(N)ccc(CCc2ccnc(N)c2[N+](=O)[O-])c1C
InChIInChI=1S/C15H18N4O2/c1-9-10(2)13(16)6-5-11(9)3-4-12-7-8-18-15(17)14(12)19(20)21/h5-8H,3-4,16H2,1-2H3,(H2,17,18)
InChIKeyHCCASAIADWIFDB-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.56
Rot. Bonds4

About 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine

4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine (PubChem CID 118242644) has the molecular formula C15H18N4O2 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine.

Molecular Properties

Compound Name4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine
PubChem CID118242644
Molecular FormulaC15H18N4O2
Molecular Weight286.33 g/mol
Exact Mass286.14
IUPAC Name4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine
SMILESCc1c(N)ccc(CCc2ccnc(N)c2[N+](=O)[O-])c1C
InChIInChI=1S/C15H18N4O2/c1-9-10(2)13(16)6-5-11(9)3-4-12-7-8-18-15(17)14(12)19(20)21/h5-8H,3-4,16H2,1-2H3,(H2,17,18)
InChIKeyHCCASAIADWIFDB-UHFFFAOYSA-N
XLogP2.56
TPSA108.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine?
The IUPAC name of 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine (CID 118242644) is 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine.
What is the SMILES notation for 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine?
The canonical SMILES for 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine is Cc1c(N)ccc(CCc2ccnc(N)c2[N+](=O)[O-])c1C.
What is the InChIKey of 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine?
The InChIKey is HCCASAIADWIFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O2/c1-9-10(2)13(16)6-5-11(9)3-4-12-7-8-18-15(17)14(12)19(20)21/h5-8H,3-4,16H2,1-2H3,(H2,17,18).
What are the key properties of 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine?
4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine has a molecular weight of 286.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-2,3-dimethylphenyl)ethyl]-3-nitropyridin-2-amine is sourced from PubChem (CID 118242644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).