1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride

C23H34ClN3 — CID 45261438

IUPAC1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride
SMILESCl.[H]N=C(N(C)c1ccc(C(C)CC)cc1)N(C)c1ccc(C(C)CC)cc1
InChIInChI=1S/C23H33N3.ClH/c1-7-17(3)19-9-13-21(14-10-19)25(5)23(24)26(6)22-15-11-20(12-16-22)18(4)8-2;/h9-18,24H,7-8H2,1-6H3;1H
InChIKeyJZCJANDEGBHNEQ-UHFFFAOYSA-N
MW388.00 g/mol
LogP6.64
Rot. Bonds6

About 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride

1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride (PubChem CID 45261438) has the molecular formula C23H34ClN3 and a molecular weight of 388.00 g/mol. Its IUPAC name is 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride.

Molecular Properties

Compound Name1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride
PubChem CID45261438
Molecular FormulaC23H34ClN3
Molecular Weight388.00 g/mol
Exact Mass387.24
IUPAC Name1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride
SMILESCl.[H]N=C(N(C)c1ccc(C(C)CC)cc1)N(C)c1ccc(C(C)CC)cc1
InChIInChI=1S/C23H33N3.ClH/c1-7-17(3)19-9-13-21(14-10-19)25(5)23(24)26(6)22-15-11-20(12-16-22)18(4)8-2;/h9-18,24H,7-8H2,1-6H3;1H
InChIKeyJZCJANDEGBHNEQ-UHFFFAOYSA-N
XLogP6.64
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.00
LogP ≤ 56.64
H-Bond Donors ≤ 51
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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Related Compounds

Bis(p-(dimethylamino)phenyl)methane
CID 7567
N,N,N',N'-Tetramethylbenzidine
CID 9702
Michler's ethylene
CID 81995
Guanidine, N,N'-bis(methylphenyl)-
CID 41011
N,N'-Bis-(4-hexyl-phenyl)-guanidine
CID 9821194
N,N'-Bis-(4-butyl-phenyl)-guanidine
CID 10496171
N,N'-Bis-(4-sec-butyl-phenyl)-guanidine
CID 10526122
N,N'-Bis-(4-isopropyl-phenyl)-guanidine
CID 13781937
N,N''-Bis(4-ethylphenyl)guanidine
CID 14771671
s-Triazine, 1,2-dihydro-1-(p-butylphenyl)-4,6-diamino-2,2-dimethyl-
CID 78387
1-[4-[[4-(4,5-dihydro-1H-imidazol-2-ylamino)phenyl]methyl]phenyl]-2-propylguanidine;dihydrochloride
CID 162655408
1,3-Bis-(4-sec-butyl-phenyl)-tetrahydro-pyrimidin-2-ylideneamine; hydrobromide
CID 10433574

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride?
The IUPAC name of 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride (CID 45261438) is 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride.
What is the SMILES notation for 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride?
The canonical SMILES for 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride is Cl.[H]N=C(N(C)c1ccc(C(C)CC)cc1)N(C)c1ccc(C(C)CC)cc1.
What is the InChIKey of 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride?
The InChIKey is JZCJANDEGBHNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3.ClH/c1-7-17(3)19-9-13-21(14-10-19)25(5)23(24)26(6)22-15-11-20(12-16-22)18(4)8-2;/h9-18,24H,7-8H2,1-6H3;1H.
What are the key properties of 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride?
1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride has a molecular weight of 388.00 g/mol, XLogP of 6.64, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4-butan-2-ylphenyl)-1,3-dimethylguanidine;hydrochloride is sourced from PubChem (CID 45261438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).