1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine

C13H18N4 — CID 55140815

IUPAC1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N4/c1-10(2)9-16-13(15)17(3)12-6-4-11(8-14)5-7-12/h4-7,10H,9H2,1-3H3,(H2,15,16)
InChIKeyJQIVJWLHEKRZMM-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.97
Rot. Bonds3

About 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine

1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine (PubChem CID 55140815) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine
PubChem CID55140815
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine
SMILESCC(C)C/N=C(\N)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H18N4/c1-10(2)9-16-13(15)17(3)12-6-4-11(8-14)5-7-12/h4-7,10H,9H2,1-3H3,(H2,15,16)
InChIKeyJQIVJWLHEKRZMM-UHFFFAOYSA-N
XLogP1.97
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-amino-1-(4-cyanophenyl)-1-methylguanidine
CID 77054083
4-[[(2S)-2-hydroxypropyl]-methylamino]benzonitrile
CID 106932815
2-amino-N-(4-cyanophenyl)-N,2-dimethylbutanamide
CID 79811112
N-(4-cyanophenyl)-N,3-dimethylpentanamide
CID 114874745
2-bromo-N-(4-cyanophenyl)-N-methylacetamide
CID 63679745
2-cyano-N-(4-cyanophenyl)-N-methylbutanamide
CID 62981149
N'-[(4-cyanophenyl)methyl]-2-methylpropanimidamide
CID 63175750
2-amino-N-(4-cyanophenyl)-N,2-dimethylpropanamide
CID 62983360
1-(4-cyanophenyl)-3,3-diethyl-1-methylurea
CID 79161464
4-[2-(4-cyano-N-methylanilino)ethyl-methylamino]benzonitrile
CID 46837999
3-[[(4-cyanophenyl)-methylcarbamoyl]amino]-2-methylpropanoic acid
CID 62983203
2-amino-N-(4-cyanophenyl)-N-methyl-2-thiophen-2-ylacetamide
CID 115287216

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine (CID 55140815) is 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine is CC(C)C/N=C(\N)N(C)c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine?
The InChIKey is JQIVJWLHEKRZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-10(2)9-16-13(15)17(3)12-6-4-11(8-14)5-7-12/h4-7,10H,9H2,1-3H3,(H2,15,16).
What are the key properties of 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine?
1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine has a molecular weight of 230.31 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-1-methyl-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 55140815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).