1-benzyl-1,2-dimethyl-3-pentylguanidine

C15H25N3 — CID 110951158

IUPAC1-benzyl-1,2-dimethyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)N(C)Cc1ccccc1
InChIInChI=1S/C15H25N3/c1-4-5-9-12-17-15(16-2)18(3)13-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,16,17)
InChIKeyBBMQIPKRMSNMCT-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.88
Rot. Bonds6

About 1-benzyl-1,2-dimethyl-3-pentylguanidine

1-benzyl-1,2-dimethyl-3-pentylguanidine (PubChem CID 110951158) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 1-benzyl-1,2-dimethyl-3-pentylguanidine.

Molecular Properties

Compound Name1-benzyl-1,2-dimethyl-3-pentylguanidine
PubChem CID110951158
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name1-benzyl-1,2-dimethyl-3-pentylguanidine
SMILESCCCCCN/C(=N\C)N(C)Cc1ccccc1
InChIInChI=1S/C15H25N3/c1-4-5-9-12-17-15(16-2)18(3)13-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,16,17)
InChIKeyBBMQIPKRMSNMCT-UHFFFAOYSA-N
XLogP2.88
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-pentylguanidine
CID 111285287
3-(3-anilinopropyl)-1-benzyl-1,2-dimethylguanidine
CID 110950812
1-benzyl-1,2-dimethyl-3-[4-[methyl(propan-2-yl)amino]butyl]guanidine
CID 110951926
1-benzyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-1,2-dimethylguanidine
CID 110950714
3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
CID 111158859
1-benzyl-1,2-dimethyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 110951477
1-benzyl-3-(2-ethylsulfonylethyl)-1,2-dimethylguanidine;hydroiodide
CID 110951673
1-benzyl-1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 110951450
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111271884
3-(3-benzylsulfonylpropyl)-1-[(4-ethylphenyl)methyl]-1,2-dimethylguanidine
CID 111283291
1-benzyl-1,2-dimethyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 110950925

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1,2-dimethyl-3-pentylguanidine?
The IUPAC name of 1-benzyl-1,2-dimethyl-3-pentylguanidine (CID 110951158) is 1-benzyl-1,2-dimethyl-3-pentylguanidine.
What is the SMILES notation for 1-benzyl-1,2-dimethyl-3-pentylguanidine?
The canonical SMILES for 1-benzyl-1,2-dimethyl-3-pentylguanidine is CCCCCN/C(=N\C)N(C)Cc1ccccc1.
What is the InChIKey of 1-benzyl-1,2-dimethyl-3-pentylguanidine?
The InChIKey is BBMQIPKRMSNMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-4-5-9-12-17-15(16-2)18(3)13-14-10-7-6-8-11-14/h6-8,10-11H,4-5,9,12-13H2,1-3H3,(H,16,17).
What are the key properties of 1-benzyl-1,2-dimethyl-3-pentylguanidine?
1-benzyl-1,2-dimethyl-3-pentylguanidine has a molecular weight of 247.39 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1,2-dimethyl-3-pentylguanidine is sourced from PubChem (CID 110951158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).