2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine

C32H31NO2 — CID 3011964

IUPAC2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1ccc(C(c2ccc(OCCN(C)C)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C32H31NO2/c1-33(2)20-21-35-27-18-14-24(15-19-27)32(23-12-16-26(34-3)17-13-23)31-22-25-8-4-5-9-28(25)29-10-6-7-11-30(29)31/h4-19,22,32H,20-21H2,1-3H3
InChIKeyOYNUVNXFQQDBMD-UHFFFAOYSA-N
MW461.61 g/mol
LogP7.12
Rot. Bonds8

About 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 3011964) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine
PubChem CID3011964
Molecular FormulaC32H31NO2
Molecular Weight461.61 g/mol
Exact Mass461.24
IUPAC Name2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine
SMILESCOc1ccc(C(c2ccc(OCCN(C)C)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C32H31NO2/c1-33(2)20-21-35-27-18-14-24(15-19-27)32(23-12-16-26(34-3)17-13-23)31-22-25-8-4-5-9-28(25)29-10-6-7-11-30(29)31/h4-19,22,32H,20-21H2,1-3H3
InChIKeyOYNUVNXFQQDBMD-UHFFFAOYSA-N
XLogP7.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.12
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'}

Analyze 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine 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 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine (CID 3011964) is 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine is COc1ccc(C(c2ccc(OCCN(C)C)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is OYNUVNXFQQDBMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO2/c1-33(2)20-21-35-27-18-14-24(15-19-27)32(23-12-16-26(34-3)17-13-23)31-22-25-8-4-5-9-28(25)29-10-6-7-11-30(29)31/h4-19,22,32H,20-21H2,1-3H3.
What are the key properties of 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 461.61 g/mol, XLogP of 7.12, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 3011964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).