N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine

C14H16ClN3 — CID 65028743

IUPACN-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine
SMILESCc1cnc(C)c(NCc2cccc(CCl)c2)n1
InChIInChI=1S/C14H16ClN3/c1-10-8-16-11(2)14(18-10)17-9-13-5-3-4-12(6-13)7-15/h3-6,8H,7,9H2,1-2H3,(H,17,18)
InChIKeyKZWBDVOQBWXHEX-UHFFFAOYSA-N
MW261.76 g/mol
LogP3.44
Rot. Bonds4

About N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine

N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine (PubChem CID 65028743) has the molecular formula C14H16ClN3 and a molecular weight of 261.76 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine
PubChem CID65028743
Molecular FormulaC14H16ClN3
Molecular Weight261.76 g/mol
Exact Mass261.10
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine
SMILESCc1cnc(C)c(NCc2cccc(CCl)c2)n1
InChIInChI=1S/C14H16ClN3/c1-10-8-16-11(2)14(18-10)17-9-13-5-3-4-12(6-13)7-15/h3-6,8H,7,9H2,1-2H3,(H,17,18)
InChIKeyKZWBDVOQBWXHEX-UHFFFAOYSA-N
XLogP3.44
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine (CID 65028743) is N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine is Cc1cnc(C)c(NCc2cccc(CCl)c2)n1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine?
The InChIKey is KZWBDVOQBWXHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3/c1-10-8-16-11(2)14(18-10)17-9-13-5-3-4-12(6-13)7-15/h3-6,8H,7,9H2,1-2H3,(H,17,18).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine?
N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine has a molecular weight of 261.76 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-3,6-dimethylpyrazin-2-amine is sourced from PubChem (CID 65028743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).