2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine

C15H25N3O — CID 111049510

IUPAC2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine
SMILESCCCCOc1cccc(C/N=C(\N)NC(C)C)c1
InChIInChI=1S/C15H25N3O/c1-4-5-9-19-14-8-6-7-13(10-14)11-17-15(16)18-12(2)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H3,16,17,18)
InChIKeyAWQPOEUHIBEDRJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.68
Rot. Bonds7

About 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine

2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine (PubChem CID 111049510) has the molecular formula C15H25N3O and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine
PubChem CID111049510
Molecular FormulaC15H25N3O
Molecular Weight263.38 g/mol
Exact Mass263.20
IUPAC Name2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine
SMILESCCCCOc1cccc(C/N=C(\N)NC(C)C)c1
InChIInChI=1S/C15H25N3O/c1-4-5-9-19-14-8-6-7-13(10-14)11-17-15(16)18-12(2)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H3,16,17,18)
InChIKeyAWQPOEUHIBEDRJ-UHFFFAOYSA-N
XLogP2.68
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.68
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-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine
CID 111061369
1-butyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061368
N'-[(3-butoxyphenyl)methyl]piperidine-1-carboximidamide
CID 111049546
1-hexyl-2-[[3-(2-methoxyethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111061382
ethyl 4-[[N'-[(3-butoxyphenyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111049528
2-[[3-(2-methylpropoxy)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111082142
2-[(3-butoxyphenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111049533
2-[[4-(2-methoxyethoxy)phenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111061302
2-[3-[[[amino(butylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801822
(2R)-1-(3-butoxyphenyl)propan-2-amine
CID 171719991
2-[3-[[[amino-(1-methoxypropan-2-ylamino)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111801765
2-[(3-ethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 110912184

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine (CID 111049510) is 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine is CCCCOc1cccc(C/N=C(\N)NC(C)C)c1.
What is the InChIKey of 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine?
The InChIKey is AWQPOEUHIBEDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O/c1-4-5-9-19-14-8-6-7-13(10-14)11-17-15(16)18-12(2)3/h6-8,10,12H,4-5,9,11H2,1-3H3,(H3,16,17,18).
What are the key properties of 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine?
2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine has a molecular weight of 263.38 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxyphenyl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111049510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).