2-benzyl-1-(4-hydroxypentyl)guanidine

C13H21N3O — CID 130174661

IUPAC2-benzyl-1-(4-hydroxypentyl)guanidine
SMILESCC(O)CCCN/C(N)=N/Cc1ccccc1
InChIInChI=1S/C13H21N3O/c1-11(17)6-5-9-15-13(14)16-10-12-7-3-2-4-8-12/h2-4,7-8,11,17H,5-6,9-10H2,1H3,(H3,14,15,16)
InChIKeyXQTXRGJFCNNMDO-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.25
Rot. Bonds6

About 2-benzyl-1-(4-hydroxypentyl)guanidine

2-benzyl-1-(4-hydroxypentyl)guanidine (PubChem CID 130174661) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-benzyl-1-(4-hydroxypentyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-(4-hydroxypentyl)guanidine
PubChem CID130174661
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-benzyl-1-(4-hydroxypentyl)guanidine
SMILESCC(O)CCCN/C(N)=N/Cc1ccccc1
InChIInChI=1S/C13H21N3O/c1-11(17)6-5-9-15-13(14)16-10-12-7-3-2-4-8-12/h2-4,7-8,11,17H,5-6,9-10H2,1H3,(H3,14,15,16)
InChIKeyXQTXRGJFCNNMDO-UHFFFAOYSA-N
XLogP1.25
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.25
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-benzyl-1-[8-[(N'-benzylcarbamimidoyl)amino]octyl]guanidine
CID 155530379
2-benzyl-1-[6-[(N'-benzylcarbamimidoyl)amino]hexyl]guanidine
CID 12991061
2-benzyl-1-propan-2-yloxyguanidine
CID 130964833
2-benzyl-1-[3-(pyridin-2-ylamino)propyl]guanidine
CID 51131507
2-benzyl-1-(5-pyrrolidin-1-ylpentyl)guanidine
CID 22500555
2-[(4-chlorophenyl)methyl]-1-(3-methylbutyl)guanidine
CID 111022749
2-(3-methylbutyl)-1-(2-phenylethyl)guanidine
CID 111022873
2-benzyl-1-(4-methoxybutan-2-yl)guanidine
CID 130557096
2-[[4-(dimethylamino)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111033131
2-(2-hydroxy-3-phenylpropyl)-1-(3-methylbutyl)guanidine;hydroiodide
CID 111099775
1-(3-methylbutyl)-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111046250
2-benzyl-1-(1-methylsulfanylpropan-2-yl)guanidine
CID 130557169

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(4-hydroxypentyl)guanidine?
The IUPAC name of 2-benzyl-1-(4-hydroxypentyl)guanidine (CID 130174661) is 2-benzyl-1-(4-hydroxypentyl)guanidine.
What is the SMILES notation for 2-benzyl-1-(4-hydroxypentyl)guanidine?
The canonical SMILES for 2-benzyl-1-(4-hydroxypentyl)guanidine is CC(O)CCCN/C(N)=N/Cc1ccccc1.
What is the InChIKey of 2-benzyl-1-(4-hydroxypentyl)guanidine?
The InChIKey is XQTXRGJFCNNMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-11(17)6-5-9-15-13(14)16-10-12-7-3-2-4-8-12/h2-4,7-8,11,17H,5-6,9-10H2,1H3,(H3,14,15,16).
What are the key properties of 2-benzyl-1-(4-hydroxypentyl)guanidine?
2-benzyl-1-(4-hydroxypentyl)guanidine has a molecular weight of 235.33 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(4-hydroxypentyl)guanidine is sourced from PubChem (CID 130174661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).