3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine

C12H28N4O — CID 104885234

IUPAC3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine
SMILESCCOCCC/N=C(\NN)N(C)CC(C)(C)C
InChIInChI=1S/C12H28N4O/c1-6-17-9-7-8-14-11(15-13)16(5)10-12(2,3)4/h6-10,13H2,1-5H3,(H,14,15)
InChIKeyYVQKGUYYIIGTDO-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.21
Rot. Bonds6

About 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine

3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine (PubChem CID 104885234) has the molecular formula C12H28N4O and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine
PubChem CID104885234
Molecular FormulaC12H28N4O
Molecular Weight244.38 g/mol
Exact Mass244.23
IUPAC Name3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine
SMILESCCOCCC/N=C(\NN)N(C)CC(C)(C)C
InChIInChI=1S/C12H28N4O/c1-6-17-9-7-8-14-11(15-13)16(5)10-12(2,3)4/h6-10,13H2,1-5H3,(H,14,15)
InChIKeyYVQKGUYYIIGTDO-UHFFFAOYSA-N
XLogP1.21
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Related Compounds

3-amino-2-(3-ethoxypropyl)-1-methyl-1-propylguanidine
CID 104883516
3-amino-2-(3-ethoxypropyl)-1-methyl-1-pentylguanidine
CID 104883670
3-amino-2-(3-ethoxypropyl)-1,1-dipropylguanidine
CID 104883379
3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
CID 116514718
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 116514540
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 104886040
3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1,3-thiazol-4-ylmethyl)guanidine
CID 104884465
3-amino-1-(2-ethoxyethyl)-2-(2-methoxyethyl)-1-methylguanidine
CID 104887493
3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039
3-amino-2-(3-ethoxypropyl)-1-methyl-1-(1-methylpiperidin-4-yl)guanidine
CID 104883188
3-amino-2-(3-ethoxypropyl)-1-(4-fluorophenyl)-1-methylguanidine
CID 116514002
3-amino-1-(cyclopropylmethyl)-2-(3-ethoxypropyl)-1-propylguanidine
CID 104884628

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine?
The IUPAC name of 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine (CID 104885234) is 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine?
The canonical SMILES for 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine is CCOCCC/N=C(\NN)N(C)CC(C)(C)C.
What is the InChIKey of 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine?
The InChIKey is YVQKGUYYIIGTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H28N4O/c1-6-17-9-7-8-14-11(15-13)16(5)10-12(2,3)4/h6-10,13H2,1-5H3,(H,14,15).
What are the key properties of 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine?
3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine has a molecular weight of 244.38 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,2-dimethylpropyl)-2-(3-ethoxypropyl)-1-methylguanidine is sourced from PubChem (CID 104885234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).