2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine

C14H21N5 — CID 141141816

IUPAC2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(=N/Cc1ccc(CN)cc1)NC#N
InChIInChI=1S/C14H21N5/c1-11(2)8-17-14(19-10-16)18-9-13-5-3-12(7-15)4-6-13/h3-6,11H,7-9,15H2,1-2H3,(H2,17,18,19)
InChIKeyVFJSFRKPSMBTKB-UHFFFAOYSA-N
MW259.36 g/mol
LogP1.32
Rot. Bonds5

About 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine

2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine (PubChem CID 141141816) has the molecular formula C14H21N5 and a molecular weight of 259.36 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine
PubChem CID141141816
Molecular FormulaC14H21N5
Molecular Weight259.36 g/mol
Exact Mass259.18
IUPAC Name2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine
SMILESCC(C)CN/C(=N/Cc1ccc(CN)cc1)NC#N
InChIInChI=1S/C14H21N5/c1-11(2)8-17-14(19-10-16)18-9-13-5-3-12(7-15)4-6-13/h3-6,11H,7-9,15H2,1-2H3,(H2,17,18,19)
InChIKeyVFJSFRKPSMBTKB-UHFFFAOYSA-N
XLogP1.32
TPSA86.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.36
LogP ≤ 51.32
H-Bond Donors ≤ 53
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

2-[(4-bromophenyl)methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111749831
1-ethyl-3-(2-methylpropyl)-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111179963
1-cyano-3-[(2S)-2-(dimethylamino)-3-phenylpropyl]-2-[(4-methoxyphenyl)methyl]guanidine
CID 172855072
1-ethyl-3-(2-methylpropyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111180673
1-ethyl-2-[[4-(2-methoxyethoxy)phenyl]methyl]-3-(2-methylpropyl)guanidine
CID 111180653
1-(2-methylpropyl)-2-[(4-propan-2-ylphenyl)methyl]guanidine
CID 62362032
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-(2-methylpropyl)guanidine
CID 111180513
2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110911955
2-[(4-cyanophenyl)methyl]-1-ethyl-3-propan-2-ylguanidine;hydroiodide
CID 111125966
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178085
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111180678
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178913

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine?
The IUPAC name of 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine (CID 141141816) is 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine.
What is the SMILES notation for 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine?
The canonical SMILES for 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine is CC(C)CN/C(=N/Cc1ccc(CN)cc1)NC#N.
What is the InChIKey of 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine?
The InChIKey is VFJSFRKPSMBTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5/c1-11(2)8-17-14(19-10-16)18-9-13-5-3-12(7-15)4-6-13/h3-6,11H,7-9,15H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine?
2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine has a molecular weight of 259.36 g/mol, XLogP of 1.32, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)phenyl]methyl]-1-cyano-3-(2-methylpropyl)guanidine is sourced from PubChem (CID 141141816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).