1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine

C16H27N3O — CID 111081849

IUPAC1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESCCCCN/C(N)=N/CC(C)COCc1ccccc1
InChIInChI=1S/C16H27N3O/c1-3-4-10-18-16(17)19-11-14(2)12-20-13-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3,(H3,17,18,19)
InChIKeyKRPSOVRLLMWOSE-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.54
Rot. Bonds9

About 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine

1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine (PubChem CID 111081849) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine
PubChem CID111081849
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine
SMILESCCCCN/C(N)=N/CC(C)COCc1ccccc1
InChIInChI=1S/C16H27N3O/c1-3-4-10-18-16(17)19-11-14(2)12-20-13-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3,(H3,17,18,19)
InChIKeyKRPSOVRLLMWOSE-UHFFFAOYSA-N
XLogP2.54
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.54
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-(3-ethoxypropyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111081870
1-(cyclobutylmethyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine
CID 111081895
1-butyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111030277
1-butyl-3-ethyl-2-(2-hydroxy-3-phenylmethoxypropyl)guanidine
CID 111151842
1-butyl-2-[2-(N-methylanilino)propyl]guanidine
CID 111056401
1-hexyl-2-[3-(2-phenylmethoxyethoxy)propyl]guanidine;hydroiodide
CID 110018541
2-(2-anilino-3-methylbutyl)-1-butylguanidine
CID 111041023
[(2R)-2-methylheptoxy]methylbenzene
CID 126666980
N-[2-[[N-ethyl-N'-(2-methyl-3-phenylmethoxypropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927037
1-butyl-2-[2-(2-methoxyphenyl)propyl]guanidine
CID 111097623
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111904483
1-(2,5-diethoxyphenyl)-2-(2-methyl-3-phenylmethoxypropyl)guanidine;hydroiodide
CID 111081904

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine?
The IUPAC name of 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine (CID 111081849) is 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine.
What is the SMILES notation for 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine?
The canonical SMILES for 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine is CCCCN/C(N)=N/CC(C)COCc1ccccc1.
What is the InChIKey of 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine?
The InChIKey is KRPSOVRLLMWOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-4-10-18-16(17)19-11-14(2)12-20-13-15-8-6-5-7-9-15/h5-9,14H,3-4,10-13H2,1-2H3,(H3,17,18,19).
What are the key properties of 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine?
1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine has a molecular weight of 277.41 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-(2-methyl-3-phenylmethoxypropyl)guanidine is sourced from PubChem (CID 111081849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).