2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine

C15H26N4O2 — CID 111803382

IUPAC2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCNC(C)(C)C)cc1OC
InChIInChI=1S/C15H26N4O2/c1-15(2,3)18-9-8-17-14(16)19-11-6-7-12(20-4)13(10-11)21-5/h6-7,10,18H,8-9H2,1-5H3,(H3,16,17,19)
InChIKeyBFBFOKPDXQNCNW-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.82
Rot. Bonds6

About 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine

2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine (PubChem CID 111803382) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine.

Molecular Properties

Compound Name2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
PubChem CID111803382
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
SMILESCOc1ccc(N/C(N)=N/CCNC(C)(C)C)cc1OC
InChIInChI=1S/C15H26N4O2/c1-15(2,3)18-9-8-17-14(16)19-11-6-7-12(20-4)13(10-11)21-5/h6-7,10,18H,8-9H2,1-5H3,(H3,16,17,19)
InChIKeyBFBFOKPDXQNCNW-UHFFFAOYSA-N
XLogP1.82
TPSA80.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800791
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine
CID 111814690
1-(3,4-dimethoxyphenyl)-2-[2-(4-nitroanilino)ethyl]guanidine
CID 111033987
1-(3,4-dimethoxyphenyl)-2-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111814689
2-[2-(4-tert-butylphenoxy)ethyl]-1-(3,4-dimethoxyphenyl)guanidine
CID 111032388
1-(3,4-dimethoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]guanidine
CID 111805160
1-(3,4-dimethoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111024092
1-(3,4-dimethoxyphenyl)-2-[2-(4-ethylpiperazin-1-yl)ethyl]guanidine
CID 111057206
1-(3,4-dimethoxyphenyl)-2-[3-(3-fluoroanilino)propyl]guanidine
CID 110032208
1-(3,4-dimethoxyphenyl)-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111062865
2-[(4-tert-butylphenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111045467

Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The IUPAC name of 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine (CID 111803382) is 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine.
What is the SMILES notation for 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The canonical SMILES for 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine is COc1ccc(N/C(N)=N/CCNC(C)(C)C)cc1OC.
What is the InChIKey of 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
The InChIKey is BFBFOKPDXQNCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-15(2,3)18-9-8-17-14(16)19-11-6-7-12(20-4)13(10-11)21-5/h6-7,10,18H,8-9H2,1-5H3,(H3,16,17,19).
What are the key properties of 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine?
2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine has a molecular weight of 294.40 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)ethyl]-1-(3,4-dimethoxyphenyl)guanidine is sourced from PubChem (CID 111803382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).