2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine

C11H17N3O2 — CID 62359901

IUPAC2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(C(C)N=C(N)N)cc1OC
InChIInChI=1S/C11H17N3O2/c1-7(14-11(12)13)8-4-5-9(15-2)10(6-8)16-3/h4-7H,1-3H3,(H4,12,13,14)
InChIKeyLWUZHDBGKGNAFL-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.04
Rot. Bonds4

About 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine

2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine (PubChem CID 62359901) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine
PubChem CID62359901
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine
SMILESCOc1ccc(C(C)N=C(N)N)cc1OC
InChIInChI=1S/C11H17N3O2/c1-7(14-11(12)13)8-4-5-9(15-2)10(6-8)16-3/h4-7H,1-3H3,(H4,12,13,14)
InChIKeyLWUZHDBGKGNAFL-UHFFFAOYSA-N
XLogP1.04
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]guanidine
CID 110884502
1,2-bis(3,4-dimethoxyphenyl)ethane-1,2-diol
CID 11461770
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
(1R,2S)-1-amino-1-(3,4-dimethoxyphenyl)-3-methylbutan-2-ol
CID 171160772
1,2-dimethoxy-4-(3-methylbutan-2-yl)benzene
CID 23378350
1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 62359902
4-butan-2-yl-1,2-dimethoxybenzene
CID 54391207
(4S)-4-amino-4-(3,4-dimethoxyphenyl)butan-2-ol
CID 71044038
1,2,2-tris(3,4-dimethoxyphenyl)ethanamine
CID 11396841
(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 28973213
[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 6921093
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine (CID 62359901) is 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine is COc1ccc(C(C)N=C(N)N)cc1OC.
What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine?
The InChIKey is LWUZHDBGKGNAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7(14-11(12)13)8-4-5-9(15-2)10(6-8)16-3/h4-7H,1-3H3,(H4,12,13,14).
What are the key properties of 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine?
2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine has a molecular weight of 223.28 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 62359901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).