6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine

C16H18ClN3O2 — CID 49432897

IUPAC6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine
SMILESC=CCc1cc(CNc2cncc(Cl)n2)cc(OC)c1OC
InChIInChI=1S/C16H18ClN3O2/c1-4-5-12-6-11(7-13(21-2)16(12)22-3)8-19-15-10-18-9-14(17)20-15/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,19,20)
InChIKeyCGPWYUWNMXCZBW-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.49
Rot. Bonds7

About 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine

6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine (PubChem CID 49432897) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine.

Molecular Properties

Compound Name6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine
PubChem CID49432897
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine
SMILESC=CCc1cc(CNc2cncc(Cl)n2)cc(OC)c1OC
InChIInChI=1S/C16H18ClN3O2/c1-4-5-12-6-11(7-13(21-2)16(12)22-3)8-19-15-10-18-9-14(17)20-15/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,19,20)
InChIKeyCGPWYUWNMXCZBW-UHFFFAOYSA-N
XLogP3.49
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120970748
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylpropanamide
CID 49367786
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-methylaniline
CID 126122280
6-chloro-N-[(3-ethyl-5-methoxyphenyl)methyl]pyrazin-2-amine
CID 89324365
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110930326
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine
CID 47002652
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119763455
(3,4-dimethoxy-5-prop-2-enylphenyl)methanamine;hydrochloride
CID 47002651
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclopentanamine
CID 119123293
3-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311803
(2R)-2-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311821
6-chloro-N-(3,4,5-trimethoxyphenyl)pyrazin-2-amine
CID 11609049

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine?
The IUPAC name of 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine (CID 49432897) is 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine.
What is the SMILES notation for 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine?
The canonical SMILES for 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine is C=CCc1cc(CNc2cncc(Cl)n2)cc(OC)c1OC.
What is the InChIKey of 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine?
The InChIKey is CGPWYUWNMXCZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-4-5-12-6-11(7-13(21-2)16(12)22-3)8-19-15-10-18-9-14(17)20-15/h4,6-7,9-10H,1,5,8H2,2-3H3,(H,19,20).
What are the key properties of 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine?
6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine has a molecular weight of 319.79 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]pyrazin-2-amine is sourced from PubChem (CID 49432897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).