1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine

C13H18N4 — CID 62967583

IUPAC1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine
SMILESCCC/N=C(\N)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H18N4/c1-3-7-16-13(15)17(2)10-12-6-4-5-11(8-12)9-14/h4-6,8H,3,7,10H2,1-2H3,(H2,15,16)
InChIKeyRKYCPYIYNLSCNV-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.71
Rot. Bonds4

About 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine

1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine (PubChem CID 62967583) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine
PubChem CID62967583
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine
SMILESCCC/N=C(\N)N(C)Cc1cccc(C#N)c1
InChIInChI=1S/C13H18N4/c1-3-7-16-13(15)17(2)10-12-6-4-5-11(8-12)9-14/h4-6,8H,3,7,10H2,1-2H3,(H2,15,16)
InChIKeyRKYCPYIYNLSCNV-UHFFFAOYSA-N
XLogP1.71
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.71
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-[(3-cyanophenyl)methyl]-1-methylguanidine
CID 77058539
(2S)-2-amino-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 93370152
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
2-amino-N-[(3-cyanophenyl)methyl]-N-methylhexanamide
CID 54870529
2-(aminomethyl)-N-[(3-cyanophenyl)methyl]-N-methylpentanamide
CID 65230274
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
2-ethyl-1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 62363437
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976
1-[(3-bromophenyl)methyl]-2-ethyl-1-methylguanidine
CID 62362557
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine (CID 62967583) is 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine is CCC/N=C(\N)N(C)Cc1cccc(C#N)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine?
The InChIKey is RKYCPYIYNLSCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-3-7-16-13(15)17(2)10-12-6-4-5-11(8-12)9-14/h4-6,8H,3,7,10H2,1-2H3,(H2,15,16).
What are the key properties of 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine?
1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine has a molecular weight of 230.31 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-1-methyl-2-propylguanidine is sourced from PubChem (CID 62967583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).