1-amino-2-butyl-3-(4-methoxyphenyl)guanidine

C12H20N4O — CID 116511366

IUPAC1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
SMILESCCCC/N=C(\NN)Nc1ccc(OC)cc1
InChIInChI=1S/C12H20N4O/c1-3-4-9-14-12(16-13)15-10-5-7-11(17-2)8-6-10/h5-8H,3-4,9,13H2,1-2H3,(H2,14,15,16)
InChIKeyVOKPELWIIPVUNF-UHFFFAOYSA-N
MW236.32 g/mol
LogP1.73
Rot. Bonds5

About 1-amino-2-butyl-3-(4-methoxyphenyl)guanidine

1-amino-2-butyl-3-(4-methoxyphenyl)guanidine (PubChem CID 116511366) has the molecular formula C12H20N4O and a molecular weight of 236.32 g/mol. Its IUPAC name is 1-amino-2-butyl-3-(4-methoxyphenyl)guanidine.

Molecular Properties

Compound Name1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
PubChem CID116511366
Molecular FormulaC12H20N4O
Molecular Weight236.32 g/mol
Exact Mass236.16
IUPAC Name1-amino-2-butyl-3-(4-methoxyphenyl)guanidine
SMILESCCCC/N=C(\NN)Nc1ccc(OC)cc1
InChIInChI=1S/C12H20N4O/c1-3-4-9-14-12(16-13)15-10-5-7-11(17-2)8-6-10/h5-8H,3-4,9,13H2,1-2H3,(H2,14,15,16)
InChIKeyVOKPELWIIPVUNF-UHFFFAOYSA-N
XLogP1.73
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.32
LogP ≤ 51.73
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-(3,4,5-trimethoxyphenyl)guanidine
CID 116511680
1-amino-2-pentyl-3-phenylguanidine
CID 116511896
1-amino-2-(3-ethoxypropyl)-3-(4-propoxyphenyl)guanidine
CID 116513647
1-amino-2-butyl-3-(2-methoxyphenyl)guanidine
CID 116511512
1-amino-2-butyl-3-(6-ethoxy-3-pyridinyl)guanidine
CID 116515880
1-amino-3-phenyl-2-propylguanidine
CID 116511382
1-amino-3-(4-ethoxyphenyl)-2-ethylguanidine
CID 116511523
1-amino-3-(3-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 114262957
1-amino-2-butyl-3-(2,5-diethoxyphenyl)guanidine
CID 116511806
1-amino-3-[4-(difluoromethoxy)phenyl]-2-(2-methoxyethyl)guanidine
CID 116513092
1-amino-2-butyl-3-(1,3-dihydro-2-benzofuran-5-yl)guanidine
CID 114262951
1-amino-3-(2-fluoro-5-methoxyphenyl)-2-propylguanidine
CID 116515895

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-butyl-3-(4-methoxyphenyl)guanidine?
The IUPAC name of 1-amino-2-butyl-3-(4-methoxyphenyl)guanidine (CID 116511366) is 1-amino-2-butyl-3-(4-methoxyphenyl)guanidine.
What is the SMILES notation for 1-amino-2-butyl-3-(4-methoxyphenyl)guanidine?
The canonical SMILES for 1-amino-2-butyl-3-(4-methoxyphenyl)guanidine is CCCC/N=C(\NN)Nc1ccc(OC)cc1.
What is the InChIKey of 1-amino-2-butyl-3-(4-methoxyphenyl)guanidine?
The InChIKey is VOKPELWIIPVUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O/c1-3-4-9-14-12(16-13)15-10-5-7-11(17-2)8-6-10/h5-8H,3-4,9,13H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-amino-2-butyl-3-(4-methoxyphenyl)guanidine?
1-amino-2-butyl-3-(4-methoxyphenyl)guanidine has a molecular weight of 236.32 g/mol, XLogP of 1.73, 5 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-(4-methoxyphenyl)guanidine is sourced from PubChem (CID 116511366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).