3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine

C12H29N5O — CID 103192660

IUPAC3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine
SMILESCCN(/C(=N/CCCOC)NN)C(C)CN(C)C
InChIInChI=1S/C12H29N5O/c1-6-17(11(2)10-16(3)4)12(15-13)14-8-7-9-18-5/h11H,6-10,13H2,1-5H3,(H,14,15)
InChIKeyPEYZTJGHTJQGIC-UHFFFAOYSA-N
MW259.40 g/mol
LogP0.11
Rot. Bonds8

About 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine

3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine (PubChem CID 103192660) has the molecular formula C12H29N5O and a molecular weight of 259.40 g/mol. Its IUPAC name is 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine.

Molecular Properties

Compound Name3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine
PubChem CID103192660
Molecular FormulaC12H29N5O
Molecular Weight259.40 g/mol
Exact Mass259.24
IUPAC Name3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine
SMILESCCN(/C(=N/CCCOC)NN)C(C)CN(C)C
InChIInChI=1S/C12H29N5O/c1-6-17(11(2)10-16(3)4)12(15-13)14-8-7-9-18-5/h11H,6-10,13H2,1-5H3,(H,14,15)
InChIKeyPEYZTJGHTJQGIC-UHFFFAOYSA-N
XLogP0.11
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine?
The IUPAC name of 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine (CID 103192660) is 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine.
What is the SMILES notation for 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine?
The canonical SMILES for 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine is CCN(/C(=N/CCCOC)NN)C(C)CN(C)C.
What is the InChIKey of 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine?
The InChIKey is PEYZTJGHTJQGIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N5O/c1-6-17(11(2)10-16(3)4)12(15-13)14-8-7-9-18-5/h11H,6-10,13H2,1-5H3,(H,14,15).
What are the key properties of 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine?
3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine has a molecular weight of 259.40 g/mol, XLogP of 0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[1-(dimethylamino)propan-2-yl]-1-ethyl-2-(3-methoxypropyl)guanidine is sourced from PubChem (CID 103192660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).