N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine

C11H18ClN3 — CID 106124735

IUPACN-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine
SMILESCc1cnc(C)c(NCCCC(C)Cl)n1
InChIInChI=1S/C11H18ClN3/c1-8(12)5-4-6-13-11-10(3)14-7-9(2)15-11/h7-8H,4-6H2,1-3H3,(H,13,15)
InChIKeyOJTLJOPBLKSBRR-UHFFFAOYSA-N
MW227.74 g/mol
LogP2.91
Rot. Bonds5

About N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine

N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine (PubChem CID 106124735) has the molecular formula C11H18ClN3 and a molecular weight of 227.74 g/mol. Its IUPAC name is N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine.

Molecular Properties

Compound NameN-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine
PubChem CID106124735
Molecular FormulaC11H18ClN3
Molecular Weight227.74 g/mol
Exact Mass227.12
IUPAC NameN-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine
SMILESCc1cnc(C)c(NCCCC(C)Cl)n1
InChIInChI=1S/C11H18ClN3/c1-8(12)5-4-6-13-11-10(3)14-7-9(2)15-11/h7-8H,4-6H2,1-3H3,(H,13,15)
InChIKeyOJTLJOPBLKSBRR-UHFFFAOYSA-N
XLogP2.91
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.74
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine?
The IUPAC name of N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine (CID 106124735) is N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine.
What is the SMILES notation for N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine?
The canonical SMILES for N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine is Cc1cnc(C)c(NCCCC(C)Cl)n1.
What is the InChIKey of N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine?
The InChIKey is OJTLJOPBLKSBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3/c1-8(12)5-4-6-13-11-10(3)14-7-9(2)15-11/h7-8H,4-6H2,1-3H3,(H,13,15).
What are the key properties of N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine?
N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine has a molecular weight of 227.74 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloropentyl)-3,6-dimethylpyrazin-2-amine is sourced from PubChem (CID 106124735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).