1-octan-2-yl-2-(2-phenylethyl)guanidine

C17H29N3 — CID 10870662

IUPAC1-octan-2-yl-2-(2-phenylethyl)guanidine
SMILESCCCCCCC(C)N/C(N)=N/CCc1ccccc1
InChIInChI=1S/C17H29N3/c1-3-4-5-7-10-15(2)20-17(18)19-14-13-16-11-8-6-9-12-16/h6,8-9,11-12,15H,3-5,7,10,13-14H2,1-2H3,(H3,18,19,20)
InChIKeyVQSYICJWBGAEKN-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.49
Rot. Bonds9

About 1-octan-2-yl-2-(2-phenylethyl)guanidine

1-octan-2-yl-2-(2-phenylethyl)guanidine (PubChem CID 10870662) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-octan-2-yl-2-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-octan-2-yl-2-(2-phenylethyl)guanidine
PubChem CID10870662
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name1-octan-2-yl-2-(2-phenylethyl)guanidine
SMILESCCCCCCC(C)N/C(N)=N/CCc1ccccc1
InChIInChI=1S/C17H29N3/c1-3-4-5-7-10-15(2)20-17(18)19-14-13-16-11-8-6-9-12-16/h6,8-9,11-12,15H,3-5,7,10,13-14H2,1-2H3,(H3,18,19,20)
InChIKeyVQSYICJWBGAEKN-UHFFFAOYSA-N
XLogP3.49
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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

N-(4-phenylbutan-2-yl)octan-2-amine
CID 43130021
2-hexyl-1-(2-phenylethyl)guanidine
CID 111022881
2-octyl-1-(2-phenylethyl)guanidine
CID 10903026
2-(2-hydroxyoctyl)-1-(2-phenylethyl)guanidine
CID 10991060
2-amino-N-octan-2-yl-3-phenylpropanamide
CID 43711429
1-benzyl-3-heptan-2-yl-2-methylguanidine;hydroiodide
CID 111195191
(2R)-2-amino-N-octan-2-yl-3-phenylpropanamide
CID 78985477
2-[[amino-(6-methylheptan-2-ylamino)methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111090945
hydrogen peroxide;2-methyldodecylbenzene
CID 159185106
1-amino-2-(2-phenylethyl)guanidine;hydroiodide
CID 158954374
N-[(2S)-4-phenylbutan-2-yl]decanamide
CID 98131356
N-benzylnonadecan-2-amine;hydrochloride
CID 173191574

Frequently Asked Questions

What is the IUPAC name of 1-octan-2-yl-2-(2-phenylethyl)guanidine?
The IUPAC name of 1-octan-2-yl-2-(2-phenylethyl)guanidine (CID 10870662) is 1-octan-2-yl-2-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-octan-2-yl-2-(2-phenylethyl)guanidine?
The canonical SMILES for 1-octan-2-yl-2-(2-phenylethyl)guanidine is CCCCCCC(C)N/C(N)=N/CCc1ccccc1.
What is the InChIKey of 1-octan-2-yl-2-(2-phenylethyl)guanidine?
The InChIKey is VQSYICJWBGAEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-3-4-5-7-10-15(2)20-17(18)19-14-13-16-11-8-6-9-12-16/h6,8-9,11-12,15H,3-5,7,10,13-14H2,1-2H3,(H3,18,19,20).
What are the key properties of 1-octan-2-yl-2-(2-phenylethyl)guanidine?
1-octan-2-yl-2-(2-phenylethyl)guanidine has a molecular weight of 275.44 g/mol, XLogP of 3.49, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octan-2-yl-2-(2-phenylethyl)guanidine is sourced from PubChem (CID 10870662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).