N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine

C27H31NO4 — CID 127037093

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine
SMILESCOc1ccc(CCN(CCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H31NO4/c1-29-24-10-8-22(18-26(24)30-2)13-16-28(15-12-21-6-4-3-5-7-21)17-14-23-9-11-25-27(19-23)32-20-31-25/h3-11,18-19H,12-17,20H2,1-2H3
InChIKeyZNLILBIPXCBHOV-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.76
Rot. Bonds11

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine (PubChem CID 127037093) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine
PubChem CID127037093
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine
SMILESCOc1ccc(CCN(CCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C27H31NO4/c1-29-24-10-8-22(18-26(24)30-2)13-16-28(15-12-21-6-4-3-5-7-21)17-14-23-9-11-25-27(19-23)32-20-31-25/h3-11,18-19H,12-17,20H2,1-2H3
InChIKeyZNLILBIPXCBHOV-UHFFFAOYSA-N
XLogP4.76
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine (CID 127037093) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine is COc1ccc(CCN(CCc2ccccc2)CCc2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine?
The InChIKey is ZNLILBIPXCBHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-29-24-10-8-22(18-26(24)30-2)13-16-28(15-12-21-6-4-3-5-7-21)17-14-23-9-11-25-27(19-23)32-20-31-25/h3-11,18-19H,12-17,20H2,1-2H3.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine has a molecular weight of 433.55 g/mol, XLogP of 4.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylethanamine is sourced from PubChem (CID 127037093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).