1-cyano-2-methyl-3-(2-methylbutyl)guanidine

C8H16N4 — CID 166778988

IUPAC1-cyano-2-methyl-3-(2-methylbutyl)guanidine
SMILESCCC(C)CN/C(=N/C)NC#N
InChIInChI=1S/C8H16N4/c1-4-7(2)5-11-8(10-3)12-6-9/h7H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyZXJPLSBIPBEZBN-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.68
Rot. Bonds3

About 1-cyano-2-methyl-3-(2-methylbutyl)guanidine

1-cyano-2-methyl-3-(2-methylbutyl)guanidine (PubChem CID 166778988) has the molecular formula C8H16N4 and a molecular weight of 168.24 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-(2-methylbutyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-(2-methylbutyl)guanidine
PubChem CID166778988
Molecular FormulaC8H16N4
Molecular Weight168.24 g/mol
Exact Mass168.14
IUPAC Name1-cyano-2-methyl-3-(2-methylbutyl)guanidine
SMILESCCC(C)CN/C(=N/C)NC#N
InChIInChI=1S/C8H16N4/c1-4-7(2)5-11-8(10-3)12-6-9/h7H,4-5H2,1-3H3,(H2,10,11,12)
InChIKeyZXJPLSBIPBEZBN-UHFFFAOYSA-N
XLogP0.68
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1,3-dicyano-2-methylguanidine
CID 20806331
(3R)-N-cyano-3-methylpentanamide
CID 153396008
1-cyano-3-[(4-ethenylphenyl)methyl]-2-methylguanidine
CID 101441474
2-(2-methylbutylamino)-2-oxoacetic acid
CID 62693347
[(2S)-2-methylbutyl]carbamic acid
CID 147069594
1-(2-benzylsulfanylethyl)-3-cyano-2-methylguanidine
CID 10399781
1,3-diethyl-2-methylguanidine
CID 58687650
1-cyano-2-methyl-3-[[(2S)-oxolan-2-yl]methyl]guanidine
CID 7171863
1,2-dimethyl-3-(2-methylpropyl)guanidine
CID 130768145
2-(2-methylbutylamino)propanenitrile
CID 62692860
2-methylbutylcarbamothioic S-acid
CID 87545764
2-methylbutylurea
CID 22179633

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-(2-methylbutyl)guanidine?
The IUPAC name of 1-cyano-2-methyl-3-(2-methylbutyl)guanidine (CID 166778988) is 1-cyano-2-methyl-3-(2-methylbutyl)guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-(2-methylbutyl)guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-(2-methylbutyl)guanidine is CCC(C)CN/C(=N/C)NC#N.
What is the InChIKey of 1-cyano-2-methyl-3-(2-methylbutyl)guanidine?
The InChIKey is ZXJPLSBIPBEZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N4/c1-4-7(2)5-11-8(10-3)12-6-9/h7H,4-5H2,1-3H3,(H2,10,11,12).
What are the key properties of 1-cyano-2-methyl-3-(2-methylbutyl)guanidine?
1-cyano-2-methyl-3-(2-methylbutyl)guanidine has a molecular weight of 168.24 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-(2-methylbutyl)guanidine is sourced from PubChem (CID 166778988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).