3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine

C13H22N4O — CID 116512961

IUPAC3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine
SMILESCOCCC/N=C(\NN)N(C)Cc1ccccc1
InChIInChI=1S/C13H22N4O/c1-17(11-12-7-4-3-5-8-12)13(16-14)15-9-6-10-18-2/h3-5,7-8H,6,9-11,14H2,1-2H3,(H,15,16)
InChIKeyYADKGUNRQNMFBK-UHFFFAOYSA-N
MW250.35 g/mol
LogP0.97
Rot. Bonds6

About 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine

3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine (PubChem CID 116512961) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine.

Molecular Properties

Compound Name3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine
PubChem CID116512961
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine
SMILESCOCCC/N=C(\NN)N(C)Cc1ccccc1
InChIInChI=1S/C13H22N4O/c1-17(11-12-7-4-3-5-8-12)13(16-14)15-9-6-10-18-2/h3-5,7-8H,6,9-11,14H2,1-2H3,(H,15,16)
InChIKeyYADKGUNRQNMFBK-UHFFFAOYSA-N
XLogP0.97
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.97
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-methoxypropyl)-1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 116514915
3-amino-2-(3-methoxypropyl)-1-methyl-1-(pyridin-2-ylmethyl)guanidine
CID 116513358
3-amino-1-[(4-chlorophenyl)methyl]-2-(3-ethoxypropyl)-1-methylguanidine
CID 116514718
3-amino-2-(3-ethoxypropyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 116513039
1-benzyl-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-methylguanidine;hydroiodide
CID 110951121
1-[(3-chlorophenyl)methyl]-3-ethyl-2-(3-methoxypropyl)-1-methylguanidine;hydroiodide
CID 111305968
3-amino-1-(2-methoxyethyl)-1,2-bis(3-methoxypropyl)guanidine
CID 104884958
3-amino-2-(3-ethoxypropyl)-1-methyl-1-[(2-methylphenyl)methyl]guanidine
CID 116514540
3-amino-2-(3-methoxypropyl)-1-methyl-1-(2-methylsulfanylethyl)guanidine
CID 104888242
3-amino-2-butyl-1-(3-methoxypropyl)-1-methylguanidine
CID 104885878
1-benzyl-2-[3-(cyclopropylmethoxy)propyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 110951755
3-ethyl-1-[(4-fluorophenyl)methyl]-2-(5-methoxypentyl)-1-methylguanidine
CID 111307732

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine?
The IUPAC name of 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine (CID 116512961) is 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine.
What is the SMILES notation for 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine?
The canonical SMILES for 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine is COCCC/N=C(\NN)N(C)Cc1ccccc1.
What is the InChIKey of 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine?
The InChIKey is YADKGUNRQNMFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O/c1-17(11-12-7-4-3-5-8-12)13(16-14)15-9-6-10-18-2/h3-5,7-8H,6,9-11,14H2,1-2H3,(H,15,16).
What are the key properties of 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine?
3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine has a molecular weight of 250.35 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-benzyl-2-(3-methoxypropyl)-1-methylguanidine is sourced from PubChem (CID 116512961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).