1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C13H19F3N4O — CID 116511827

IUPAC1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOCCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NN
InChIInChI=1S/C13H19F3N4O/c1-21-7-3-6-18-12(20-17)19-9-10-4-2-5-11(8-10)13(14,15)16/h2,4-5,8H,3,6-7,9,17H2,1H3,(H2,18,19,20)
InChIKeyKAFTWCRRWOPQNJ-UHFFFAOYSA-N
MW304.32 g/mol
LogP1.65
Rot. Bonds6

About 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 116511827) has the molecular formula C13H19F3N4O and a molecular weight of 304.32 g/mol. Its IUPAC name is 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID116511827
Molecular FormulaC13H19F3N4O
Molecular Weight304.32 g/mol
Exact Mass304.15
IUPAC Name1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCOCCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NN
InChIInChI=1S/C13H19F3N4O/c1-21-7-3-6-18-12(20-17)19-9-10-4-2-5-11(8-10)13(14,15)16/h2,4-5,8H,3,6-7,9,17H2,1H3,(H2,18,19,20)
InChIKeyKAFTWCRRWOPQNJ-UHFFFAOYSA-N
XLogP1.65
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111652066
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142
1-amino-2-[(3-chlorophenyl)methyl]-3-(2-methoxyethyl)guanidine
CID 116511044
1-(4-ethoxybutyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267350
1-amino-2-(1,3-benzodioxol-5-ylmethyl)-3-(3-methoxypropyl)guanidine
CID 116511203
1-amino-2-benzyl-3-(2-methoxyethyl)guanidine
CID 116511560
3-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 28673176
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111491683
1-ethyl-3-(3-methylsulfanylpropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111770132
N,N-dimethyl-2-[[N-(3-phenoxypropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111863002
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267854
N-[3-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 111267166

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 116511827) is 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is COCCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NN.
What is the InChIKey of 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is KAFTWCRRWOPQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N4O/c1-21-7-3-6-18-12(20-17)19-9-10-4-2-5-11(8-10)13(14,15)16/h2,4-5,8H,3,6-7,9,17H2,1H3,(H2,18,19,20).
What are the key properties of 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 304.32 g/mol, XLogP of 1.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-methoxypropyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 116511827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).