1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide

C16H26IN3O — CID 111821421

IUPAC1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1c(O)ccc2c1CCCC2.I
InChIInChI=1S/C16H25N3O.HI/c1-2-3-10-18-16(17)19-11-14-13-7-5-4-6-12(13)8-9-15(14)20;/h8-9,20H,2-7,10-11H2,1H3,(H3,17,18,19);1H
InChIKeyJWWQAGSERVMBBK-UHFFFAOYSA-N
MW403.31 g/mol
LogP3.09
Rot. Bonds5

About 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide

1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide (PubChem CID 111821421) has the molecular formula C16H26IN3O and a molecular weight of 403.31 g/mol. Its IUPAC name is 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
PubChem CID111821421
Molecular FormulaC16H26IN3O
Molecular Weight403.31 g/mol
Exact Mass403.11
IUPAC Name1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
SMILESCCCCN/C(N)=N/Cc1c(O)ccc2c1CCCC2.I
InChIInChI=1S/C16H25N3O.HI/c1-2-3-10-18-16(17)19-11-14-13-7-5-4-6-12(13)8-9-15(14)20;/h8-9,20H,2-7,10-11H2,1H3,(H3,17,18,19);1H
InChIKeyJWWQAGSERVMBBK-UHFFFAOYSA-N
XLogP3.09
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.31
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,1-diethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821415
1-cyclohexyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111821409
2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111821407
1-(3-ethoxypropyl)-3-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide
CID 111773603
1-(2,3-dihydro-1H-inden-5-yl)-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine
CID 111821388
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111770533
N'-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]piperidine-1-carboximidamide
CID 111821412
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111773899
1-ethyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111773093
1-butyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036349
4-[[[amino(butylamino)methylidene]amino]methyl]-N-butylbenzamide
CID 111070772
1-butyl-2-[[4-(dimethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111033123

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide (CID 111821421) is 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide is CCCCN/C(N)=N/Cc1c(O)ccc2c1CCCC2.I.
What is the InChIKey of 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
The InChIKey is JWWQAGSERVMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.HI/c1-2-3-10-18-16(17)19-11-14-13-7-5-4-6-12(13)8-9-15(14)20;/h8-9,20H,2-7,10-11H2,1H3,(H3,17,18,19);1H.
What are the key properties of 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide?
1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide has a molecular weight of 403.31 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111821421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).