2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine

C16H25N3O — CID 111067990

IUPAC2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1(c2ccccc2)CCOCC1
InChIInChI=1S/C16H25N3O/c1-13(2)19-15(17)18-12-16(8-10-20-11-9-16)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H3,17,18,19)
InChIKeyNBJUBDOYRLUMBY-UHFFFAOYSA-N
MW275.40 g/mol
LogP2.05
Rot. Bonds4

About 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine

2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine (PubChem CID 111067990) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine
PubChem CID111067990
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine
SMILESCC(C)N/C(N)=N/CC1(c2ccccc2)CCOCC1
InChIInChI=1S/C16H25N3O/c1-13(2)19-15(17)18-12-16(8-10-20-11-9-16)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H3,17,18,19)
InChIKeyNBJUBDOYRLUMBY-UHFFFAOYSA-N
XLogP2.05
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 52.05
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

2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111068034
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111098220
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-(6-methylheptan-2-yl)guanidine
CID 111081292
2-[[1-(2-fluorophenyl)cyclopropyl]methyl]-1-propan-2-ylguanidine
CID 111816564
1-ethyl-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-propan-2-ylguanidine
CID 111126069
N'-[(1-phenylcyclobutyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038642
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111081118
N'-[(1-phenylcyclopropyl)methyl]morpholine-4-carboximidamide;hydroiodide
CID 111038801
2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 110914388
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-cyclopropyl-2-[(1-phenylcyclopropyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 75533264
3-amino-N-[(4-phenyloxan-4-yl)methyl]butanamide
CID 119731118

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine?
The IUPAC name of 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine (CID 111067990) is 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine.
What is the SMILES notation for 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine?
The canonical SMILES for 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine is CC(C)N/C(N)=N/CC1(c2ccccc2)CCOCC1.
What is the InChIKey of 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine?
The InChIKey is NBJUBDOYRLUMBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-13(2)19-15(17)18-12-16(8-10-20-11-9-16)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3,(H3,17,18,19).
What are the key properties of 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine?
2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine has a molecular weight of 275.40 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyloxan-4-yl)methyl]-1-propan-2-ylguanidine is sourced from PubChem (CID 111067990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).