2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine

C13H17Cl2N3O — CID 137062636

IUPAC2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H17Cl2N3O/c1-8(2)6-17-13(16)18-7-11(19)12-9(14)4-3-5-10(12)15/h3-5,11,19H,1,6-7H2,2H3,(H3,16,17,18)
InChIKeyMRGOYNGVQFXJOW-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.51
Rot. Bonds5

About 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine

2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 137062636) has the molecular formula C13H17Cl2N3O and a molecular weight of 302.21 g/mol. Its IUPAC name is 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID137062636
Molecular FormulaC13H17Cl2N3O
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/CC(O)c1c(Cl)cccc1Cl
InChIInChI=1S/C13H17Cl2N3O/c1-8(2)6-17-13(16)18-7-11(19)12-9(14)4-3-5-10(12)15/h3-5,11,19H,1,6-7H2,2H3,(H3,16,17,18)
InChIKeyMRGOYNGVQFXJOW-UHFFFAOYSA-N
XLogP2.51
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine (CID 137062636) is 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/CC(O)c1c(Cl)cccc1Cl.
What is the InChIKey of 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is MRGOYNGVQFXJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O/c1-8(2)6-17-13(16)18-7-11(19)12-9(14)4-3-5-10(12)15/h3-5,11,19H,1,6-7H2,2H3,(H3,16,17,18).
What are the key properties of 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine?
2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 302.21 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dichlorophenyl)-2-hydroxyethyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 137062636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).