2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine

C16H28N4 — CID 111033144

IUPAC2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1ccc(N(C)C)cc1
InChIInChI=1S/C16H28N4/c1-4-5-6-7-12-18-16(17)19-13-14-8-10-15(11-9-14)20(2)3/h8-11H,4-7,12-13H2,1-3H3,(H3,17,18,19)
InChIKeyJETXDGRLCSLVEN-UHFFFAOYSA-N
MW276.43 g/mol
LogP2.74
Rot. Bonds8

About 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine

2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine (PubChem CID 111033144) has the molecular formula C16H28N4 and a molecular weight of 276.43 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine.

Molecular Properties

Compound Name2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
PubChem CID111033144
Molecular FormulaC16H28N4
Molecular Weight276.43 g/mol
Exact Mass276.23
IUPAC Name2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine
SMILESCCCCCCN/C(N)=N/Cc1ccc(N(C)C)cc1
InChIInChI=1S/C16H28N4/c1-4-5-6-7-12-18-16(17)19-13-14-8-10-15(11-9-14)20(2)3/h8-11H,4-7,12-13H2,1-3H3,(H3,17,18,19)
InChIKeyJETXDGRLCSLVEN-UHFFFAOYSA-N
XLogP2.74
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.43
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-methoxyethyl)guanidine
CID 51131424
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-methoxyethyl)guanidine;hydroiodide
CID 51131423
4-[[[amino(butylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111040921
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
2-[(4-nitrophenyl)methyl]-1-octylguanidine;hydroiodide
CID 111064821
2-[(3-fluoro-4-methylphenyl)methyl]-1-hexylguanidine
CID 111037720
1-butyl-2-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111053813
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-hexylguanidine
CID 111817114
4-[[[amino-(hexylamino)methylidene]amino]methyl]-N-(2-amino-2-oxoethyl)benzamide;hydroiodide
CID 111048575
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine?
The IUPAC name of 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine (CID 111033144) is 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine.
What is the SMILES notation for 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine?
The canonical SMILES for 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine is CCCCCCN/C(N)=N/Cc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine?
The InChIKey is JETXDGRLCSLVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4/c1-4-5-6-7-12-18-16(17)19-13-14-8-10-15(11-9-14)20(2)3/h8-11H,4-7,12-13H2,1-3H3,(H3,17,18,19).
What are the key properties of 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine?
2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine has a molecular weight of 276.43 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)phenyl]methyl]-1-hexylguanidine is sourced from PubChem (CID 111033144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).