(3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine

C21H29NO — CID 639190

IUPAC(3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine
SMILESCCOC1=CC(c2ccccc2)=C2CCCC[C@]12N(CC)CC
InChIInChI=1S/C21H29NO/c1-4-22(5-2)21-15-11-10-14-19(21)18(16-20(21)23-6-3)17-12-8-7-9-13-17/h7-9,12-13,16H,4-6,10-11,14-15H2,1-3H3/t21-/m1/s1
InChIKeyZZXJQDZBSPYBAK-OAQYLSRUSA-N
MW311.47 g/mol
LogP5.03
Rot. Bonds6

About (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine

(3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine (PubChem CID 639190) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine.

Molecular Properties

Compound Name(3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine
PubChem CID639190
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine
SMILESCCOC1=CC(c2ccccc2)=C2CCCC[C@]12N(CC)CC
InChIInChI=1S/C21H29NO/c1-4-22(5-2)21-15-11-10-14-19(21)18(16-20(21)23-6-3)17-12-8-7-9-13-17/h7-9,12-13,16H,4-6,10-11,14-15H2,1-3H3/t21-/m1/s1
InChIKeyZZXJQDZBSPYBAK-OAQYLSRUSA-N
XLogP5.03
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine?
The IUPAC name of (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine (CID 639190) is (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine.
What is the SMILES notation for (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine?
The canonical SMILES for (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine is CCOC1=CC(c2ccccc2)=C2CCCC[C@]12N(CC)CC.
What is the InChIKey of (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine?
The InChIKey is ZZXJQDZBSPYBAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29NO/c1-4-22(5-2)21-15-11-10-14-19(21)18(16-20(21)23-6-3)17-12-8-7-9-13-17/h7-9,12-13,16H,4-6,10-11,14-15H2,1-3H3/t21-/m1/s1.
What are the key properties of (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine?
(3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine has a molecular weight of 311.47 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-3-ethoxy-N,N-diethyl-1-phenyl-4,5,6,7-tetrahydroinden-3a-amine is sourced from PubChem (CID 639190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).