2-[3-(2,5-dimethylphenoxy)propyl]guanidine

C12H19N3O — CID 95444582

IUPAC2-[3-(2,5-dimethylphenoxy)propyl]guanidine
SMILESCc1ccc(C)c(OCCCN=C(N)N)c1
InChIInChI=1S/C12H19N3O/c1-9-4-5-10(2)11(8-9)16-7-3-6-15-12(13)14/h4-5,8H,3,6-7H2,1-2H3,(H4,13,14,15)
InChIKeyDDINKDSPKATSPD-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.35
Rot. Bonds5

About 2-[3-(2,5-dimethylphenoxy)propyl]guanidine

2-[3-(2,5-dimethylphenoxy)propyl]guanidine (PubChem CID 95444582) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[3-(2,5-dimethylphenoxy)propyl]guanidine.

Molecular Properties

Compound Name2-[3-(2,5-dimethylphenoxy)propyl]guanidine
PubChem CID95444582
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-[3-(2,5-dimethylphenoxy)propyl]guanidine
SMILESCc1ccc(C)c(OCCCN=C(N)N)c1
InChIInChI=1S/C12H19N3O/c1-9-4-5-10(2)11(8-9)16-7-3-6-15-12(13)14/h4-5,8H,3,6-7H2,1-2H3,(H4,13,14,15)
InChIKeyDDINKDSPKATSPD-UHFFFAOYSA-N
XLogP1.35
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.35
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'}

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Related Compounds

1,4-dimethyl-2-pentoxybenzene
CID 59184214
2-(5-chloropentoxy)-1,4-dimethylbenzene
CID 43168528
1,4-dimethyl-2-(2-methylprop-2-enoxy)benzene
CID 19047064
2-hexadecoxy-1,4-dimethylbenzene
CID 102286063
3-(2,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010535
(2,5-dimethylphenoxy)methanamine
CID 89376053
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
4-[3-(2,5-dimethylphenoxy)propanoylamino]butanamide
CID 56812747
5-[3-(2,5-dimethylphenoxy)propoxy]-2-methylaniline
CID 82097167
5-(2,5-dimethylphenoxy)-2,2-dimethylpentan-1-amine
CID 54855402
(2,5-dimethylphenoxy)methanol;ethane
CID 143103425
2-[3-(2-methylphenoxy)propyl]-1-(4-methylphenyl)guanidine
CID 111803572

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,5-dimethylphenoxy)propyl]guanidine?
The IUPAC name of 2-[3-(2,5-dimethylphenoxy)propyl]guanidine (CID 95444582) is 2-[3-(2,5-dimethylphenoxy)propyl]guanidine.
What is the SMILES notation for 2-[3-(2,5-dimethylphenoxy)propyl]guanidine?
The canonical SMILES for 2-[3-(2,5-dimethylphenoxy)propyl]guanidine is Cc1ccc(C)c(OCCCN=C(N)N)c1.
What is the InChIKey of 2-[3-(2,5-dimethylphenoxy)propyl]guanidine?
The InChIKey is DDINKDSPKATSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-9-4-5-10(2)11(8-9)16-7-3-6-15-12(13)14/h4-5,8H,3,6-7H2,1-2H3,(H4,13,14,15).
What are the key properties of 2-[3-(2,5-dimethylphenoxy)propyl]guanidine?
2-[3-(2,5-dimethylphenoxy)propyl]guanidine has a molecular weight of 221.30 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,5-dimethylphenoxy)propyl]guanidine is sourced from PubChem (CID 95444582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).