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

C12H19N3O2 — CID 62359902

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NC(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H19N3O2/c1-8(15-12(13)14-2)9-5-6-10(16-3)11(7-9)17-4/h5-8H,1-4H3,(H3,13,14,15)
InChIKeyAGKKMEORMIZFFP-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.30
Rot. Bonds4

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

1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (PubChem CID 62359902) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
PubChem CID62359902
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
SMILESC/N=C(\N)NC(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C12H19N3O2/c1-8(15-12(13)14-2)9-5-6-10(16-3)11(7-9)17-4/h5-8H,1-4H3,(H3,13,14,15)
InChIKeyAGKKMEORMIZFFP-UHFFFAOYSA-N
XLogP1.30
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.30
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

3-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]cyclopentane-1-carboxamide
CID 66010445
N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 61166375
N-[1-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119287478
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-ethylbutanamide
CID 17329435
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
(2S)-2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-3-methylpentanamide
CID 61166177
N-[1-(3,4-dimethoxyphenyl)ethyl]-4-propan-2-ylbenzamide
CID 17329415
(2S)-2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylpentanamide
CID 61167349
2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-(4-methylphenyl)acetamide
CID 120667278
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
2-amino-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbutanamide
CID 79805617
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-prop-2-enylthiourea
CID 19675678

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine (CID 62359902) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is C/N=C(\N)NC(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
The InChIKey is AGKKMEORMIZFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8(15-12(13)14-2)9-5-6-10(16-3)11(7-9)17-4/h5-8H,1-4H3,(H3,13,14,15).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine?
1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine has a molecular weight of 237.30 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine is sourced from PubChem (CID 62359902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).