1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine

C12H20N4O2 — CID 116511960

IUPAC1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine
SMILESCOc1cc(N/C(=N/C(C)C)NN)cc(OC)c1
InChIInChI=1S/C12H20N4O2/c1-8(2)14-12(16-13)15-9-5-10(17-3)7-11(6-9)18-4/h5-8H,13H2,1-4H3,(H2,14,15,16)
InChIKeyNYFFCJZNLYFAEH-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.34
Rot. Bonds4

About 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine

1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine (PubChem CID 116511960) has the molecular formula C12H20N4O2 and a molecular weight of 252.32 g/mol. Its IUPAC name is 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine
PubChem CID116511960
Molecular FormulaC12H20N4O2
Molecular Weight252.32 g/mol
Exact Mass252.16
IUPAC Name1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine
SMILESCOc1cc(N/C(=N/C(C)C)NN)cc(OC)c1
InChIInChI=1S/C12H20N4O2/c1-8(2)14-12(16-13)15-9-5-10(17-3)7-11(6-9)18-4/h5-8H,13H2,1-4H3,(H2,14,15,16)
InChIKeyNYFFCJZNLYFAEH-UHFFFAOYSA-N
XLogP1.34
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-(3,5-dimethoxyphenyl)-2-methylguanidine
CID 116510653
1-amino-3-(3-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 114262957
N-(3,5-dimethoxyphenyl)acetamide
CID 702039
methyl 2-[(3,5-dimethoxyphenyl)carbamoylamino]propanoate
CID 5151052
2-methylpropyl N-(3,5-dimethoxyphenyl)carbamate
CID 134090517
1-(3,5-dimethoxyphenyl)-3-(3-propan-2-ylphenyl)thiourea
CID 53488693
1-amino-3-(4-butylphenyl)-2-propan-2-ylguanidine
CID 116513161
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methylpropanoate
CID 23996290
1-(3,5-dimethoxyphenyl)-3-(methylideneamino)thiourea
CID 144617256
3-[(3,5-dimethoxyphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64835943
1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
1-amino-3-(4-methoxy-3-methylphenyl)-2-(1-methoxypropan-2-yl)guanidine
CID 116513815

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine?
The IUPAC name of 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine (CID 116511960) is 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine.
What is the SMILES notation for 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine?
The canonical SMILES for 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine is COc1cc(N/C(=N/C(C)C)NN)cc(OC)c1.
What is the InChIKey of 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine?
The InChIKey is NYFFCJZNLYFAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O2/c1-8(2)14-12(16-13)15-9-5-10(17-3)7-11(6-9)18-4/h5-8H,13H2,1-4H3,(H2,14,15,16).
What are the key properties of 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine?
1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine has a molecular weight of 252.32 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3,5-dimethoxyphenyl)-2-propan-2-ylguanidine is sourced from PubChem (CID 116511960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).