N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine

C12H13ClN4 — CID 25218447

IUPACN-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine
SMILESC[C@H](Nc1cncc(Cl)n1)c1cccc(N)c1
InChIInChI=1S/C12H13ClN4/c1-8(9-3-2-4-10(14)5-9)16-12-7-15-6-11(13)17-12/h2-8H,14H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyJPSLARLPNXWTJH-QMMMGPOBSA-N
MW248.72 g/mol
LogP2.89
Rot. Bonds3

About N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine

N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine (PubChem CID 25218447) has the molecular formula C12H13ClN4 and a molecular weight of 248.72 g/mol. Its IUPAC name is N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine
PubChem CID25218447
Molecular FormulaC12H13ClN4
Molecular Weight248.72 g/mol
Exact Mass248.08
IUPAC NameN-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine
SMILESC[C@H](Nc1cncc(Cl)n1)c1cccc(N)c1
InChIInChI=1S/C12H13ClN4/c1-8(9-3-2-4-10(14)5-9)16-12-7-15-6-11(13)17-12/h2-8H,14H2,1H3,(H,16,17)/t8-/m0/s1
InChIKeyJPSLARLPNXWTJH-QMMMGPOBSA-N
XLogP2.89
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.72
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine?
The IUPAC name of N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine (CID 25218447) is N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine.
What is the SMILES notation for N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine?
The canonical SMILES for N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine is C[C@H](Nc1cncc(Cl)n1)c1cccc(N)c1.
What is the InChIKey of N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine?
The InChIKey is JPSLARLPNXWTJH-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClN4/c1-8(9-3-2-4-10(14)5-9)16-12-7-15-6-11(13)17-12/h2-8H,14H2,1H3,(H,16,17)/t8-/m0/s1.
What are the key properties of N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine?
N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine has a molecular weight of 248.72 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-aminophenyl)ethyl]-6-chloropyrazin-2-amine is sourced from PubChem (CID 25218447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).