2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine

C13H21N3O — CID 112518124

IUPAC2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCc1cc(CCN=C(N)N)ccc1OC(C)C
InChIInChI=1S/C13H21N3O/c1-9(2)17-12-5-4-11(8-10(12)3)6-7-16-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H4,14,15,16)
InChIKeyLSHQHLZUSNSQQW-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.60
Rot. Bonds5

About 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine

2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine (PubChem CID 112518124) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine
PubChem CID112518124
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine
SMILESCc1cc(CCN=C(N)N)ccc1OC(C)C
InChIInChI=1S/C13H21N3O/c1-9(2)17-12-5-4-11(8-10(12)3)6-7-16-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H4,14,15,16)
InChIKeyLSHQHLZUSNSQQW-UHFFFAOYSA-N
XLogP1.60
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.60
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

3-(3-methyl-4-propan-2-yloxyphenyl)propan-1-amine
CID 95439952
2-[2-(3-chloro-4-propan-2-yloxyphenyl)ethyl]-1-(diaminomethylidene)guanidine
CID 2896331
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538
2-[2-(3-hydroxy-4-methylphenyl)ethyl]guanidine
CID 118351548
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
CID 59851874
N-ethyl-2-(3-methyl-4-propan-2-yloxyphenyl)ethanamine
CID 98783598
methyl N-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]carbamate
CID 110788929
1-[(3-methyl-4-propan-2-yloxyphenyl)methyl]cyclopropan-1-amine
CID 117313154
2-[2-(3-tert-butyl-4-methoxyphenyl)ethyl]guanidine
CID 112518697
4-[(3R)-3-aminobutyl]-2-propan-2-yloxyphenol
CID 118278100
2-methyl-N-[(3-methyl-4-propan-2-yloxyphenyl)methyl]propanamide
CID 110782084

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine?
The IUPAC name of 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine (CID 112518124) is 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine is Cc1cc(CCN=C(N)N)ccc1OC(C)C.
What is the InChIKey of 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine?
The InChIKey is LSHQHLZUSNSQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-9(2)17-12-5-4-11(8-10(12)3)6-7-16-13(14)15/h4-5,8-9H,6-7H2,1-3H3,(H4,14,15,16).
What are the key properties of 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine?
2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine has a molecular weight of 235.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methyl-4-propan-2-yloxyphenyl)ethyl]guanidine is sourced from PubChem (CID 112518124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).