1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine

C15H19N5 — CID 15728622

IUPAC1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine
SMILESCC(/N=C(\NC#N)Nc1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C15H19N5/c1-11(15(2,3)4)19-14(18-10-17)20-13-7-5-6-12(8-13)9-16/h5-8,11H,1-4H3,(H2,18,19,20)
InChIKeyUSMNFLTXHACNKB-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.83
Rot. Bonds2

About 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine

1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine (PubChem CID 15728622) has the molecular formula C15H19N5 and a molecular weight of 269.35 g/mol. Its IUPAC name is 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine
PubChem CID15728622
Molecular FormulaC15H19N5
Molecular Weight269.35 g/mol
Exact Mass269.16
IUPAC Name1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine
SMILESCC(/N=C(\NC#N)Nc1cccc(C#N)c1)C(C)(C)C
InChIInChI=1S/C15H19N5/c1-11(15(2,3)4)19-14(18-10-17)20-13-7-5-6-12(8-13)9-16/h5-8,11H,1-4H3,(H2,18,19,20)
InChIKeyUSMNFLTXHACNKB-UHFFFAOYSA-N
XLogP2.83
TPSA84.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Guanidine, N-cyano-N'-phenyl-N''-(1,2,2-trimethylpropyl)-
CID 3050782
1-(3-Tert-butylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine
CID 16073811
Bms 182264
CID 195544
3-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1(2h)-yl)benzonitrile
CID 271921
6,6-Dimethyl-1-(3-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 308880
N~4~-(3-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 879244
1-[3,5-Bis(trifluoromethyl)phenyl]-2-cyano-3-isopentylguanidine
CID 9820514
1,2-Bis(3-methylphenyl)guanidine
CID 10243335
1-[3,5-Bis(trifluoromethyl)phenyl]-2-cyano-3-propylguanidine
CID 11151905
N''-Cyclohexyl-N-(2-methylphenyl)guanidine
CID 14771694
4-[Tert-butylamino(cyanoimino)methylamino]benzonitrile
CID 15728623
4-Cyanoimino(tert-pentylamino)methylaminobenzonitrile
CID 15728624

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine?
The IUPAC name of 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine (CID 15728622) is 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine.
What is the SMILES notation for 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine?
The canonical SMILES for 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine is CC(/N=C(\NC#N)Nc1cccc(C#N)c1)C(C)(C)C.
What is the InChIKey of 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine?
The InChIKey is USMNFLTXHACNKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5/c1-11(15(2,3)4)19-14(18-10-17)20-13-7-5-6-12(8-13)9-16/h5-8,11H,1-4H3,(H2,18,19,20).
What are the key properties of 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine?
1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine has a molecular weight of 269.35 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(3-cyanophenyl)-2-(3,3-dimethylbutan-2-yl)guanidine is sourced from PubChem (CID 15728622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).