1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine

C14H23N3O — CID 52516530

IUPAC1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESC/N=C(\NC)N[C@H](C)c1cccc(OC(C)C)c1
InChIInChI=1S/C14H23N3O/c1-10(2)18-13-8-6-7-12(9-13)11(3)17-14(15-4)16-5/h6-11H,1-5H3,(H2,15,16,17)/t11-/m1/s1
InChIKeyJFYJHPBJGCGWCB-LLVKDONJSA-N
MW249.36 g/mol
LogP2.33
Rot. Bonds4

About 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine

1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 52516530) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID52516530
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine
SMILESC/N=C(\NC)N[C@H](C)c1cccc(OC(C)C)c1
InChIInChI=1S/C14H23N3O/c1-10(2)18-13-8-6-7-12(9-13)11(3)17-14(15-4)16-5/h6-11H,1-5H3,(H2,15,16,17)/t11-/m1/s1
InChIKeyJFYJHPBJGCGWCB-LLVKDONJSA-N
XLogP2.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.33
H-Bond Donors ≤ 52
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

1,2-dimethyl-3-[1-(3-propan-2-yloxyphenyl)ethyl]guanidine
CID 51131497
2-(methylamino)-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 43705705
(2R)-2-amino-N-[1-(3-propan-2-yloxyphenyl)ethyl]propanamide
CID 54995688
2,2,2-trifluoro-N-[1-(3-propan-2-yloxyphenyl)ethyl]acetamide
CID 62729345
3-methyl-N-[1-(3-propan-2-yloxyphenyl)ethyl]but-2-enamide
CID 47210467
(2R)-N-(methylcarbamoyl)-2-[[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]amino]propanamide
CID 94641410
3-chloro-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide
CID 46487521
3-amino-N-[1-(3-propan-2-yloxyphenyl)ethyl]benzamide;hydrochloride
CID 119721111
5-iodo-N-[1-(3-propan-2-yloxyphenyl)ethyl]thiophene-3-carboxamide
CID 78949901
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
2-chloro-N-methyl-2-(3-propan-2-yloxyphenyl)acetamide
CID 62225305
N-(dicyclopropylmethyl)-1-(3-propan-2-yloxyphenyl)ethanamine
CID 43694688

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine (CID 52516530) is 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine is C/N=C(\NC)N[C@H](C)c1cccc(OC(C)C)c1.
What is the InChIKey of 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is JFYJHPBJGCGWCB-LLVKDONJSA-N. The full InChI is InChI=1S/C14H23N3O/c1-10(2)18-13-8-6-7-12(9-13)11(3)17-14(15-4)16-5/h6-11H,1-5H3,(H2,15,16,17)/t11-/m1/s1.
What are the key properties of 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine?
1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 249.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[(1R)-1-(3-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 52516530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).