1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine

C13H22N4O — CID 116513489

IUPAC1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
SMILESCOCC(C)N/C(=N/Cc1ccccc1C)NN
InChIInChI=1S/C13H22N4O/c1-10-6-4-5-7-12(10)8-15-13(17-14)16-11(2)9-18-3/h4-7,11H,8-9,14H2,1-3H3,(H2,15,16,17)
InChIKeySWALEIWUYGNBCI-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.94
Rot. Bonds5

About 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine

1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine (PubChem CID 116513489) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
PubChem CID116513489
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
SMILESCOCC(C)N/C(=N/Cc1ccccc1C)NN
InChIInChI=1S/C13H22N4O/c1-10-6-4-5-7-12(10)8-15-13(17-14)16-11(2)9-18-3/h4-7,11H,8-9,14H2,1-3H3,(H2,15,16,17)
InChIKeySWALEIWUYGNBCI-UHFFFAOYSA-N
XLogP0.94
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

Analyze 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine
CID 111031466
1-amino-3-(1-methoxypropan-2-yl)-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 116513657
1-(1-methoxypropan-2-yl)-2-[2-(2-methylphenyl)ethyl]guanidine
CID 111031315
1-amino-2-[(3,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116513322
1-amino-3-(1-methoxypropan-2-yl)-2-[(3-methyl-1,2-oxazol-5-yl)methyl]guanidine
CID 104885290
1-amino-2-[2-(4-fluoro-2-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 116515866
1-butan-2-yl-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 110945407
2-[(2-ethylphenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111817664
1-amino-3-(1-methoxypropan-2-yl)-2-(1H-pyrazol-4-ylmethyl)guanidine
CID 104885568
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111237987
2-[(2-fluorophenyl)methyl]-1-(1-methoxypropan-2-yl)guanidine
CID 111026675
1-amino-3-(1-methoxypropan-2-yl)-2-[2-(3-methylphenoxy)ethyl]guanidine
CID 116513759

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine?
The IUPAC name of 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine (CID 116513489) is 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine.
What is the SMILES notation for 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine?
The canonical SMILES for 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine is COCC(C)N/C(=N/Cc1ccccc1C)NN.
What is the InChIKey of 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine?
The InChIKey is SWALEIWUYGNBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-10-6-4-5-7-12(10)8-15-13(17-14)16-11(2)9-18-3/h4-7,11H,8-9,14H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine?
1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine has a molecular weight of 250.35 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-methoxypropan-2-yl)-2-[(2-methylphenyl)methyl]guanidine is sourced from PubChem (CID 116513489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).