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

C12H27N5O — CID 104886039

IUPAC3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCOCC(C)/N=C(\NN)N(C)CC1CCN(C)C1
InChIInChI=1S/C12H27N5O/c1-10(9-18-4)14-12(15-13)17(3)8-11-5-6-16(2)7-11/h10-11H,5-9,13H2,1-4H3,(H,14,15)
InChIKeyRMYXZSLMMQZOPE-UHFFFAOYSA-N
MW257.38 g/mol
LogP-0.28
Rot. Bonds5

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

3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine (PubChem CID 104886039) has the molecular formula C12H27N5O and a molecular weight of 257.38 g/mol. Its IUPAC name is 3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine.

Molecular Properties

Compound Name3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
PubChem CID104886039
Molecular FormulaC12H27N5O
Molecular Weight257.38 g/mol
Exact Mass257.22
IUPAC Name3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
SMILESCOCC(C)/N=C(\NN)N(C)CC1CCN(C)C1
InChIInChI=1S/C12H27N5O/c1-10(9-18-4)14-12(15-13)17(3)8-11-5-6-16(2)7-11/h10-11H,5-9,13H2,1-4H3,(H,14,15)
InChIKeyRMYXZSLMMQZOPE-UHFFFAOYSA-N
XLogP-0.28
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
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

3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 104886040
3-amino-1-cyclopropyl-2-(1-methoxypropan-2-yl)-1-methylguanidine
CID 104883526
methyl N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]carbamate
CID 115612489
3-amino-1-cyclopentyl-2-(1-methoxypropan-2-yl)-1-(2-methylpropyl)guanidine
CID 104887549
(2R)-2-amino-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 78928409
2-hydroxy-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 76993513
3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-propylguanidine
CID 104883585
[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]mercury
CID 144727808
1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]thiourea
CID 63276177
3-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butan-1-ol
CID 115137663
3-amino-1-methyl-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 115192849
3-amino-1-ethyl-2-(1-methoxypropan-2-yl)-1-(2-methylpropyl)guanidine
CID 104883492

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The IUPAC name of 3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine (CID 104886039) is 3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine.
What is the SMILES notation for 3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The canonical SMILES for 3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine is COCC(C)/N=C(\NN)N(C)CC1CCN(C)C1.
What is the InChIKey of 3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
The InChIKey is RMYXZSLMMQZOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N5O/c1-10(9-18-4)14-12(15-13)17(3)8-11-5-6-16(2)7-11/h10-11H,5-9,13H2,1-4H3,(H,14,15).
What are the key properties of 3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine?
3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine has a molecular weight of 257.38 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(1-methoxypropan-2-yl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine is sourced from PubChem (CID 104886039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).