2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide

C14H24IN3O — CID 111123750

IUPAC2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(C)c1)NC(C)C.I
InChIInChI=1S/C14H23N3O.HI/c1-11(2)17-14(15-4)16-8-9-18-13-7-5-6-12(3)10-13;/h5-7,10-11H,8-9H2,1-4H3,(H2,15,16,17);1H
InChIKeyAGYBTNFRAXCDJH-UHFFFAOYSA-N
MW377.27 g/mol
LogP2.57
Rot. Bonds5

About 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide

2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide (PubChem CID 111123750) has the molecular formula C14H24IN3O and a molecular weight of 377.27 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
PubChem CID111123750
Molecular FormulaC14H24IN3O
Molecular Weight377.27 g/mol
Exact Mass377.10
IUPAC Name2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide
SMILESC/N=C(/NCCOc1cccc(C)c1)NC(C)C.I
InChIInChI=1S/C14H23N3O.HI/c1-11(2)17-14(15-4)16-8-9-18-13-7-5-6-12(3)10-13;/h5-7,10-11H,8-9H2,1-4H3,(H2,15,16,17);1H
InChIKeyAGYBTNFRAXCDJH-UHFFFAOYSA-N
XLogP2.57
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 52.57
H-Bond Donors ≤ 52
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propylguanidine
CID 111227763
1-(3-methoxypropyl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 110975279
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778794
1-[2-(3-bromophenoxy)ethyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111234418
2-methyl-1-(2-methylcyclopropyl)-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111366816
2-methyl-1-[4-(4-methylphenoxy)butyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125417
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707344
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111366866
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193756
1-(1-methoxypropan-2-yl)-2-methyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111236374
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111366801
1-(1-cyclopentylpyrrolidin-3-yl)-2-methyl-3-[2-(3-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111918268

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide (CID 111123750) is 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide is C/N=C(/NCCOc1cccc(C)c1)NC(C)C.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide?
The InChIKey is AGYBTNFRAXCDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O.HI/c1-11(2)17-14(15-4)16-8-9-18-13-7-5-6-12(3)10-13;/h5-7,10-11H,8-9H2,1-4H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide has a molecular weight of 377.27 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenoxy)ethyl]-3-propan-2-ylguanidine;hydroiodide is sourced from PubChem (CID 111123750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).