1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine

C15H25N3O — CID 111077305

IUPAC1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1ccccc1CO
InChIInChI=1S/C15H25N3O/c1-2-3-4-7-10-17-15(16)18-11-13-8-5-6-9-14(13)12-19/h5-6,8-9,19H,2-4,7,10-12H2,1H3,(H3,16,17,18)
InChIKeyCUHWNJOBWSOLLK-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.16
Rot. Bonds8

About 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine

1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine (PubChem CID 111077305) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
PubChem CID111077305
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
SMILESCCCCCCN/C(N)=N/Cc1ccccc1CO
InChIInChI=1S/C15H25N3O/c1-2-3-4-7-10-17-15(16)18-11-13-8-5-6-9-14(13)12-19/h5-6,8-9,19H,2-4,7,10-12H2,1H3,(H3,16,17,18)
InChIKeyCUHWNJOBWSOLLK-UHFFFAOYSA-N
XLogP2.16
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.16
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
CID 111034457
2-[[2-(methylsulfonylmethyl)phenyl]methyl]-1-octylguanidine
CID 111799780
1-(3-ethoxypropyl)-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077313
2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111045824
2-(furan-2-ylmethyl)-1-hexylguanidine
CID 110914351
2-(furan-2-ylmethyl)-1-octylguanidine
CID 111022361
1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037930
2-[(2-methylphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912166
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
2-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
1-octyl-2-(pyridin-3-ylmethyl)guanidine
CID 111023328
2-[(2,4-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111044198

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine (CID 111077305) is 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine is CCCCCCN/C(N)=N/Cc1ccccc1CO.
What is the InChIKey of 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
The InChIKey is CUHWNJOBWSOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-2-3-4-7-10-17-15(16)18-11-13-8-5-6-9-14(13)12-19/h5-6,8-9,19H,2-4,7,10-12H2,1H3,(H3,16,17,18).
What are the key properties of 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine?
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine has a molecular weight of 263.38 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111077305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).