N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine

C18H27NO2 — CID 79598433

IUPACN-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine
SMILESCCOc1ccc(C(C)=CCCNC2CC2)cc1OCC
InChIInChI=1S/C18H27NO2/c1-4-20-17-11-8-15(13-18(17)21-5-2)14(3)7-6-12-19-16-9-10-16/h7-8,11,13,16,19H,4-6,9-10,12H2,1-3H3
InChIKeyZKYWVOQNARWWSJ-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.03
Rot. Bonds9

About N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine

N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine (PubChem CID 79598433) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine
PubChem CID79598433
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine
SMILESCCOc1ccc(C(C)=CCCNC2CC2)cc1OCC
InChIInChI=1S/C18H27NO2/c1-4-20-17-11-8-15(13-18(17)21-5-2)14(3)7-6-12-19-16-9-10-16/h7-8,11,13,16,19H,4-6,9-10,12H2,1-3H3
InChIKeyZKYWVOQNARWWSJ-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine?
The IUPAC name of N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine (CID 79598433) is N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine?
The canonical SMILES for N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine is CCOc1ccc(C(C)=CCCNC2CC2)cc1OCC.
What is the InChIKey of N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine?
The InChIKey is ZKYWVOQNARWWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-20-17-11-8-15(13-18(17)21-5-2)14(3)7-6-12-19-16-9-10-16/h7-8,11,13,16,19H,4-6,9-10,12H2,1-3H3.
What are the key properties of N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine?
N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine has a molecular weight of 289.42 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-diethoxyphenyl)pent-3-enyl]cyclopropanamine is sourced from PubChem (CID 79598433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).