2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine

C17H28N4 — CID 111047580

IUPAC2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1CN(C)C(C)C
InChIInChI=1S/C17H28N4/c1-13(2)10-19-17(18)20-11-15-8-6-7-9-16(15)12-21(5)14(3)4/h6-9,14H,1,10-12H2,2-5H3,(H3,18,19,20)
InChIKeyNBEQLSVGPALYSU-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.51
Rot. Bonds7

About 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine

2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 111047580) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID111047580
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1ccccc1CN(C)C(C)C
InChIInChI=1S/C17H28N4/c1-13(2)10-19-17(18)20-11-15-8-6-7-9-16(15)12-21(5)14(3)4/h6-9,14H,1,10-12H2,2-5H3,(H3,18,19,20)
InChIKeyNBEQLSVGPALYSU-UHFFFAOYSA-N
XLogP2.51
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine
CID 111034513
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111047522
2-[[2-(diethylaminomethyl)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111036327
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 110893248
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111039925
2-(1,3-benzodioxol-4-ylmethyl)-1-(2-methylprop-2-enyl)guanidine
CID 119119796
1-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111127193
1-(2-methylprop-2-enyl)-2-(2-phenylpropyl)guanidine
CID 136924616
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-prop-2-enylguanidine;hydroiodide
CID 110913863
1-(2-methylprop-2-enyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111077060
1-(2-ethoxyethyl)-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111896561
N'-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]thiomorpholine-4-carboximidamide
CID 111047572

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine (CID 111047580) is 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/Cc1ccccc1CN(C)C(C)C.
What is the InChIKey of 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is NBEQLSVGPALYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-13(2)10-19-17(18)20-11-15-8-6-7-9-16(15)12-21(5)14(3)4/h6-9,14H,1,10-12H2,2-5H3,(H3,18,19,20).
What are the key properties of 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine?
2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 288.44 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 111047580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).