N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine

C13H14ClN3 — CID 61220420

IUPACN-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine
SMILESNc1ccc(CCNc2ncccc2Cl)cc1
InChIInChI=1S/C13H14ClN3/c14-12-2-1-8-16-13(12)17-9-7-10-3-5-11(15)6-4-10/h1-6,8H,7,9,15H2,(H,16,17)
InChIKeyAFBGDDUBMTTZIF-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.97
Rot. Bonds4

About N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine

N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine (PubChem CID 61220420) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine
PubChem CID61220420
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC NameN-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine
SMILESNc1ccc(CCNc2ncccc2Cl)cc1
InChIInChI=1S/C13H14ClN3/c14-12-2-1-8-16-13(12)17-9-7-10-3-5-11(15)6-4-10/h1-6,8H,7,9,15H2,(H,16,17)
InChIKeyAFBGDDUBMTTZIF-UHFFFAOYSA-N
XLogP2.97
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine?
The IUPAC name of N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine (CID 61220420) is N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine.
What is the SMILES notation for N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine?
The canonical SMILES for N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine is Nc1ccc(CCNc2ncccc2Cl)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine?
The InChIKey is AFBGDDUBMTTZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-12-2-1-8-16-13(12)17-9-7-10-3-5-11(15)6-4-10/h1-6,8H,7,9,15H2,(H,16,17).
What are the key properties of N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine?
N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine has a molecular weight of 247.73 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)ethyl]-3-chloropyridin-2-amine is sourced from PubChem (CID 61220420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).