2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine

C18H31N3O — CID 111799938

IUPAC2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CC(CO)c1ccccc1
InChIInChI=1S/C18H31N3O/c1-14(2)8-7-9-15(3)21-18(19)20-12-17(13-22)16-10-5-4-6-11-16/h4-6,10-11,14-15,17,22H,7-9,12-13H2,1-3H3,(H3,19,20,21)
InChIKeyFGBZWTXFOQFTOG-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.88
Rot. Bonds9

About 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine

2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine (PubChem CID 111799938) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine.

Molecular Properties

Compound Name2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine
PubChem CID111799938
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC Name2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine
SMILESCC(C)CCCC(C)N/C(N)=N/CC(CO)c1ccccc1
InChIInChI=1S/C18H31N3O/c1-14(2)8-7-9-15(3)21-18(19)20-12-17(13-22)16-10-5-4-6-11-16/h4-6,10-11,14-15,17,22H,7-9,12-13H2,1-3H3,(H3,19,20,21)
InChIKeyFGBZWTXFOQFTOG-UHFFFAOYSA-N
XLogP2.88
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-2-phenylpropyl)-1-(3-methylbutyl)guanidine
CID 111799956
2-[2-(furan-2-yl)-2-hydroxyethyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111058215
2-(3-hydroxy-2-phenylpropyl)-1-propylguanidine;hydroiodide
CID 111799989
2-(3-hydroxy-2-phenylpropyl)-1-(3-propan-2-ylphenyl)guanidine
CID 111799934
2-(3-hydroxy-2-phenylpropyl)-1-octylguanidine;hydroiodide
CID 111799965
1-(4-ethylphenyl)-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 111799951
1-ethyl-2-(3-hydroxy-2-phenylpropyl)-3-(3-methylbutyl)guanidine
CID 109409009
N-[2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]ethyl]benzamide;hydroiodide
CID 111042694
2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090945
1-(6-methylheptan-2-yl)-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111066010
2-(3-benzylsulfonylpropyl)-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111065197
1-(5-methylhexan-2-yl)-2-(2-methylpropyl)guanidine
CID 63925910

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine?
The IUPAC name of 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine (CID 111799938) is 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine.
What is the SMILES notation for 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine?
The canonical SMILES for 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine is CC(C)CCCC(C)N/C(N)=N/CC(CO)c1ccccc1.
What is the InChIKey of 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine?
The InChIKey is FGBZWTXFOQFTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-14(2)8-7-9-15(3)21-18(19)20-12-17(13-22)16-10-5-4-6-11-16/h4-6,10-11,14-15,17,22H,7-9,12-13H2,1-3H3,(H3,19,20,21).
What are the key properties of 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine?
2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine has a molecular weight of 305.47 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-2-phenylpropyl)-1-(6-methylheptan-2-yl)guanidine is sourced from PubChem (CID 111799938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).