1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine

C13H20N2O3 — CID 80559249

IUPAC1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine
SMILESCOc1cc(NC2CC(N)C2)cc(OC)c1OC
InChIInChI=1S/C13H20N2O3/c1-16-11-6-10(15-9-4-8(14)5-9)7-12(17-2)13(11)18-3/h6-9,15H,4-5,14H2,1-3H3
InChIKeyZNMSRKBMGZJSOE-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.61
Rot. Bonds5

About 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine

1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine (PubChem CID 80559249) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine
PubChem CID80559249
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine
SMILESCOc1cc(NC2CC(N)C2)cc(OC)c1OC
InChIInChI=1S/C13H20N2O3/c1-16-11-6-10(15-9-4-8(14)5-9)7-12(17-2)13(11)18-3/h6-9,15H,4-5,14H2,1-3H3
InChIKeyZNMSRKBMGZJSOE-UHFFFAOYSA-N
XLogP1.61
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine?
The IUPAC name of 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine (CID 80559249) is 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine.
What is the SMILES notation for 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine?
The canonical SMILES for 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine is COc1cc(NC2CC(N)C2)cc(OC)c1OC.
What is the InChIKey of 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine?
The InChIKey is ZNMSRKBMGZJSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-16-11-6-10(15-9-4-8(14)5-9)7-12(17-2)13(11)18-3/h6-9,15H,4-5,14H2,1-3H3.
What are the key properties of 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine?
1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine has a molecular weight of 252.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3,4,5-trimethoxyphenyl)cyclobutane-1,3-diamine is sourced from PubChem (CID 80559249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).