2-benzyl-1-butyl-3-propan-2-ylguanidine

C15H25N3 — CID 75533287

IUPAC2-benzyl-1-butyl-3-propan-2-ylguanidine
SMILESCCCCN/C(=N\Cc1ccccc1)NC(C)C
InChIInChI=1S/C15H25N3/c1-4-5-11-16-15(18-13(2)3)17-12-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H2,16,17,18)
InChIKeySBLGBRCPPDDANF-UHFFFAOYSA-N
MW247.39 g/mol
LogP2.93
Rot. Bonds6

About 2-benzyl-1-butyl-3-propan-2-ylguanidine

2-benzyl-1-butyl-3-propan-2-ylguanidine (PubChem CID 75533287) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is 2-benzyl-1-butyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-benzyl-1-butyl-3-propan-2-ylguanidine
PubChem CID75533287
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name2-benzyl-1-butyl-3-propan-2-ylguanidine
SMILESCCCCN/C(=N\Cc1ccccc1)NC(C)C
InChIInChI=1S/C15H25N3/c1-4-5-11-16-15(18-13(2)3)17-12-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H2,16,17,18)
InChIKeySBLGBRCPPDDANF-UHFFFAOYSA-N
XLogP2.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-butyl-3-propan-2-ylguanidine?
The IUPAC name of 2-benzyl-1-butyl-3-propan-2-ylguanidine (CID 75533287) is 2-benzyl-1-butyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-benzyl-1-butyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-benzyl-1-butyl-3-propan-2-ylguanidine is CCCCN/C(=N\Cc1ccccc1)NC(C)C.
What is the InChIKey of 2-benzyl-1-butyl-3-propan-2-ylguanidine?
The InChIKey is SBLGBRCPPDDANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3/c1-4-5-11-16-15(18-13(2)3)17-12-14-9-7-6-8-10-14/h6-10,13H,4-5,11-12H2,1-3H3,(H2,16,17,18).
What are the key properties of 2-benzyl-1-butyl-3-propan-2-ylguanidine?
2-benzyl-1-butyl-3-propan-2-ylguanidine has a molecular weight of 247.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-butyl-3-propan-2-ylguanidine is sourced from PubChem (CID 75533287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).