1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine

C13H20N4O — CID 114262951

IUPAC1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine
SMILESCCCC/N=C(\NN)Nc1ccc2c(c1)COC2
InChIInChI=1S/C13H20N4O/c1-2-3-6-15-13(17-14)16-12-5-4-10-8-18-9-11(10)7-12/h4-5,7H,2-3,6,8-9,14H2,1H3,(H2,15,16,17)
InChIKeyLJRLLUKNQZXUMI-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.75
Rot. Bonds4

About 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine

1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine (PubChem CID 114262951) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine
PubChem CID114262951
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine
SMILESCCCC/N=C(\NN)Nc1ccc2c(c1)COC2
InChIInChI=1S/C13H20N4O/c1-2-3-6-15-13(17-14)16-12-5-4-10-8-18-9-11(10)7-12/h4-5,7H,2-3,6,8-9,14H2,1H3,(H2,15,16,17)
InChIKeyLJRLLUKNQZXUMI-UHFFFAOYSA-N
XLogP1.75
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
CID 116511366
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
1-amino-3-(3,4-dimethylphenyl)-2-propylguanidine
CID 116512604
1-amino-3-(3,4-difluorophenyl)-2-propylguanidine
CID 116512257
1-amino-2-butyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 116511680
1-amino-3-(3,4-dimethylphenyl)-2-(3-ethoxypropyl)guanidine
CID 116512602
1-amino-2-butyl-3-(5-iodo-2-methylphenyl)guanidine
CID 114258213
1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine
CID 116515880
2-amino-N-(1,3-dihydro-2-benzofuran-5-yl)-2-methylpentanamide
CID 113357367
1-amino-2-ethyl-3-(9H-fluoren-2-yl)guanidine
CID 116511868
1-amino-2-butyl-3-(2,4,5-trichlorophenyl)guanidine
CID 116511775
butyl 2-(1,3-dihydro-2-benzofuran-5-ylamino)acetate
CID 114262495

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine?
The IUPAC name of 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine (CID 114262951) is 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine?
The canonical SMILES for 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine is CCCC/N=C(\NN)Nc1ccc2c(c1)COC2.
What is the InChIKey of 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine?
The InChIKey is LJRLLUKNQZXUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-2-3-6-15-13(17-14)16-12-5-4-10-8-18-9-11(10)7-12/h4-5,7H,2-3,6,8-9,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine?
1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine has a molecular weight of 248.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine is sourced from PubChem (CID 114262951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).