2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine

C11H17N3O — CID 111023654

IUPAC2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCCO)c1
InChIInChI=1S/C11H17N3O/c1-9-4-2-5-10(8-9)14-11(12)13-6-3-7-15/h2,4-5,8,15H,3,6-7H2,1H3,(H3,12,13,14)
InChIKeyJXYYWYMBZMUUMJ-UHFFFAOYSA-N
MW207.28 g/mol
LogP1.10
Rot. Bonds4

About 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine

2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine (PubChem CID 111023654) has the molecular formula C11H17N3O and a molecular weight of 207.28 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
PubChem CID111023654
Molecular FormulaC11H17N3O
Molecular Weight207.28 g/mol
Exact Mass207.14
IUPAC Name2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
SMILESCc1cccc(N/C(N)=N/CCCO)c1
InChIInChI=1S/C11H17N3O/c1-9-4-2-5-10(8-9)14-11(12)13-6-3-7-15/h2,4-5,8,15H,3,6-7H2,1H3,(H3,12,13,14)
InChIKeyJXYYWYMBZMUUMJ-UHFFFAOYSA-N
XLogP1.10
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.28
LogP ≤ 51.10
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-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793
2-[3-[di(propan-2-yl)amino]propyl]-1-(3-methylphenyl)guanidine
CID 111821723
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(3-methylphenyl)guanidine
CID 111026897
1-(3-methylphenyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111057658
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
2-[2-(2-butoxyethoxy)ethyl]-1-(3-methylphenyl)guanidine
CID 111821799
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
2-[2-[butyl(methyl)amino]ethyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111802291
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine?
The IUPAC name of 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine (CID 111023654) is 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine.
What is the SMILES notation for 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine?
The canonical SMILES for 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine is Cc1cccc(N/C(N)=N/CCCO)c1.
What is the InChIKey of 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine?
The InChIKey is JXYYWYMBZMUUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O/c1-9-4-2-5-10(8-9)14-11(12)13-6-3-7-15/h2,4-5,8,15H,3,6-7H2,1H3,(H3,12,13,14).
What are the key properties of 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine?
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine has a molecular weight of 207.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine is sourced from PubChem (CID 111023654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).