1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

C16H29IN4 — CID 111079172

IUPAC1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1cccc(CN(C)CC)c1.I
InChIInChI=1S/C16H28N4.HI/c1-4-6-10-18-16(17)19-12-14-8-7-9-15(11-14)13-20(3)5-2;/h7-9,11H,4-6,10,12-13H2,1-3H3,(H3,17,18,19);1H
InChIKeyVFCNYEFMNHHRNZ-UHFFFAOYSA-N
MW404.34 g/mol
LogP2.96
Rot. Bonds8

About 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide

1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111079172) has the molecular formula C16H29IN4 and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
PubChem CID111079172
Molecular FormulaC16H29IN4
Molecular Weight404.34 g/mol
Exact Mass404.14
IUPAC Name1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1cccc(CN(C)CC)c1.I
InChIInChI=1S/C16H28N4.HI/c1-4-6-10-18-16(17)19-12-14-8-7-9-15(11-14)13-20(3)5-2;/h7-9,11H,4-6,10,12-13H2,1-3H3,(H3,17,18,19);1H
InChIKeyVFCNYEFMNHHRNZ-UHFFFAOYSA-N
XLogP2.96
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111079208
2-[[3-(azepan-1-ylmethyl)phenyl]methyl]-1-butylguanidine;hydroiodide
CID 111087158
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368
1-ethyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]-3-propylguanidine
CID 111227213
2-[[3-[[[amino-[2-(dimethylamino)ethylamino]methylidene]amino]methyl]phenyl]methyl]-1-[2-(dimethylamino)ethyl]guanidine
CID 10793911
1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
3-[[[amino(butylamino)methylidene]amino]methyl]-N-propylbenzamide
CID 111058612
2-[[3-(dimethylamino)phenyl]methyl]-1-propylguanidine
CID 111045594
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide (CID 111079172) is 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1cccc(CN(C)CC)c1.I.
What is the InChIKey of 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is VFCNYEFMNHHRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4.HI/c1-4-6-10-18-16(17)19-12-14-8-7-9-15(11-14)13-20(3)5-2;/h7-9,11H,4-6,10,12-13H2,1-3H3,(H3,17,18,19);1H.
What are the key properties of 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide?
1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 404.34 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[3-[[ethyl(methyl)amino]methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111079172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).