1,2-bis(4-butan-2-ylphenyl)guanidine

C21H29N3 — CID 10526122

IUPAC1,2-bis(4-butan-2-ylphenyl)guanidine
SMILESCCC(C)c1ccc(/N=C(\N)Nc2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C21H29N3/c1-5-15(3)17-7-11-19(12-8-17)23-21(22)24-20-13-9-18(10-14-20)16(4)6-2/h7-16H,5-6H2,1-4H3,(H3,22,23,24)
InChIKeyCSOJBDHYOONOPF-UHFFFAOYSA-N
MW323.48 g/mol
LogP5.77
Rot. Bonds6

About 1,2-bis(4-butan-2-ylphenyl)guanidine

1,2-bis(4-butan-2-ylphenyl)guanidine (PubChem CID 10526122) has the molecular formula C21H29N3 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1,2-bis(4-butan-2-ylphenyl)guanidine.

Molecular Properties

Compound Name1,2-bis(4-butan-2-ylphenyl)guanidine
PubChem CID10526122
Molecular FormulaC21H29N3
Molecular Weight323.48 g/mol
Exact Mass323.24
IUPAC Name1,2-bis(4-butan-2-ylphenyl)guanidine
SMILESCCC(C)c1ccc(/N=C(\N)Nc2ccc(C(C)CC)cc2)cc1
InChIInChI=1S/C21H29N3/c1-5-15(3)17-7-11-19(12-8-17)23-21(22)24-20-13-9-18(10-14-20)16(4)6-2/h7-16H,5-6H2,1-4H3,(H3,22,23,24)
InChIKeyCSOJBDHYOONOPF-UHFFFAOYSA-N
XLogP5.77
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 55.77
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-butan-2-ylphenyl)guanidine?
The IUPAC name of 1,2-bis(4-butan-2-ylphenyl)guanidine (CID 10526122) is 1,2-bis(4-butan-2-ylphenyl)guanidine.
What is the SMILES notation for 1,2-bis(4-butan-2-ylphenyl)guanidine?
The canonical SMILES for 1,2-bis(4-butan-2-ylphenyl)guanidine is CCC(C)c1ccc(/N=C(\N)Nc2ccc(C(C)CC)cc2)cc1.
What is the InChIKey of 1,2-bis(4-butan-2-ylphenyl)guanidine?
The InChIKey is CSOJBDHYOONOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3/c1-5-15(3)17-7-11-19(12-8-17)23-21(22)24-20-13-9-18(10-14-20)16(4)6-2/h7-16H,5-6H2,1-4H3,(H3,22,23,24).
What are the key properties of 1,2-bis(4-butan-2-ylphenyl)guanidine?
1,2-bis(4-butan-2-ylphenyl)guanidine has a molecular weight of 323.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-butan-2-ylphenyl)guanidine is sourced from PubChem (CID 10526122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).