1,2-bis(4-butylphenyl)guanidine

C21H29N3 — CID 10496171

IUPAC1,2-bis(4-butylphenyl)guanidine
SMILESCCCCc1ccc(/N=C(\N)Nc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C21H29N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H3,22,23,24)
InChIKeyXDEXLYGQRYSUON-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.43
Rot. Bonds8

About 1,2-bis(4-butylphenyl)guanidine

1,2-bis(4-butylphenyl)guanidine (PubChem CID 10496171) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1,2-bis(4-butylphenyl)guanidine.

Molecular Properties

Compound Name1,2-bis(4-butylphenyl)guanidine
PubChem CID10496171
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name1,2-bis(4-butylphenyl)guanidine
SMILESCCCCc1ccc(/N=C(\N)Nc2ccc(CCCC)cc2)cc1
InChIInChI=1S/C21H29N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H3,22,23,24)
InChIKeyXDEXLYGQRYSUON-UHFFFAOYSA-N
XLogP5.43
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 1,2-bis(4-butylphenyl)guanidine?
The IUPAC name of 1,2-bis(4-butylphenyl)guanidine (CID 10496171) is 1,2-bis(4-butylphenyl)guanidine.
What is the SMILES notation for 1,2-bis(4-butylphenyl)guanidine?
The canonical SMILES for 1,2-bis(4-butylphenyl)guanidine is CCCCc1ccc(/N=C(\N)Nc2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1,2-bis(4-butylphenyl)guanidine?
The InChIKey is XDEXLYGQRYSUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-3-5-7-17-9-13-19(14-10-17)23-21(22)24-20-15-11-18(12-16-20)8-6-4-2/h9-16H,3-8H2,1-2H3,(H3,22,23,24).
What are the key properties of 1,2-bis(4-butylphenyl)guanidine?
1,2-bis(4-butylphenyl)guanidine has a molecular weight of 323.48 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-butylphenyl)guanidine is sourced from PubChem (CID 10496171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).