N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine

C34H35NO2 — CID 3011961

IUPACN,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C(c2cccc(OC)c2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C34H35NO2/c1-4-35(5-2)21-22-37-28-19-17-25(18-20-28)34(27-12-10-13-29(23-27)36-3)33-24-26-11-6-7-14-30(26)31-15-8-9-16-32(31)33/h6-20,23-24,34H,4-5,21-22H2,1-3H3
InChIKeyGFAPAPFIBQCGPK-UHFFFAOYSA-N
MW489.66 g/mol
LogP7.90
Rot. Bonds10

About N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine

N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine (PubChem CID 3011961) has the molecular formula C34H35NO2 and a molecular weight of 489.66 g/mol. Its IUPAC name is N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine
PubChem CID3011961
Molecular FormulaC34H35NO2
Molecular Weight489.66 g/mol
Exact Mass489.27
IUPAC NameN,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine
SMILESCCN(CC)CCOc1ccc(C(c2cccc(OC)c2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C34H35NO2/c1-4-35(5-2)21-22-37-28-19-17-25(18-20-28)34(27-12-10-13-29(23-27)36-3)33-24-26-11-6-7-14-30(26)31-15-8-9-16-32(31)33/h6-20,23-24,34H,4-5,21-22H2,1-3H3
InChIKeyGFAPAPFIBQCGPK-UHFFFAOYSA-N
XLogP7.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine?
The IUPAC name of N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine (CID 3011961) is N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine?
The canonical SMILES for N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine is CCN(CC)CCOc1ccc(C(c2cccc(OC)c2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine?
The InChIKey is GFAPAPFIBQCGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO2/c1-4-35(5-2)21-22-37-28-19-17-25(18-20-28)34(27-12-10-13-29(23-27)36-3)33-24-26-11-6-7-14-30(26)31-15-8-9-16-32(31)33/h6-20,23-24,34H,4-5,21-22H2,1-3H3.
What are the key properties of N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine?
N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine has a molecular weight of 489.66 g/mol, XLogP of 7.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[4-[(3-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine is sourced from PubChem (CID 3011961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).