N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine

C32H31NO2 — CID 16727858

IUPACN-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine
SMILESCCNCCOc1ccc(C(c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C32H31NO2/c1-3-33-20-21-35-27-18-14-24(15-19-27)32(23-12-16-26(34-2)17-13-23)31-22-25-8-4-5-9-28(25)29-10-6-7-11-30(29)31/h4-19,22,32-33H,3,20-21H2,1-2H3
InChIKeyBVLIXNOZBIVRFW-UHFFFAOYSA-N
MW461.61 g/mol
LogP7.17
Rot. Bonds9

About N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine

N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine (PubChem CID 16727858) has the molecular formula C32H31NO2 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine
PubChem CID16727858
Molecular FormulaC32H31NO2
Molecular Weight461.61 g/mol
Exact Mass461.24
IUPAC NameN-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine
SMILESCCNCCOc1ccc(C(c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C32H31NO2/c1-3-33-20-21-35-27-18-14-24(15-19-27)32(23-12-16-26(34-2)17-13-23)31-22-25-8-4-5-9-28(25)29-10-6-7-11-30(29)31/h4-19,22,32-33H,3,20-21H2,1-2H3
InChIKeyBVLIXNOZBIVRFW-UHFFFAOYSA-N
XLogP7.17
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[bis(4-methoxyphenyl)methyl]-1-[2-[bis(4-methoxyphenyl)methyl]naphthalen-1-yl]naphthalene
CID 102295404
1-[(4-methoxyphenyl)-phenylmethyl]naphthalene
CID 19697043
2-[4-(2-chloro-1,2-diphenylethyl)phenoxy]-N-ethylethanamine
CID 134546018
N-ethyl-2-[4-(2-phenylpropan-2-yl)phenoxy]ethanamine
CID 39291581
N-[2-(2-ethoxyphenoxy)ethyl]-3-(4-methoxyphenoxy)propan-1-amine;hydrochloride
CID 18793164
3-(4-methoxyphenoxy)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 2183586
2-dibenzofuran-2-yloxy-N-ethylethanamine
CID 55152660
1-[phenyl-(4-propoxyphenyl)methyl]-4-propoxybenzene
CID 91374788
2-[2-(4-methoxyphenoxy)ethylamino]-N-[(1S)-1-(4-phenylphenyl)ethyl]acetamide
CID 51565466
(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
N-ethyl-2-quinolin-7-yloxyethanamine
CID 107313475
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine?
The IUPAC name of N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine (CID 16727858) is N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine.
What is the SMILES notation for N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine?
The canonical SMILES for N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine is CCNCCOc1ccc(C(c2ccc(OC)cc2)c2cc3ccccc3c3ccccc23)cc1.
What is the InChIKey of N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine?
The InChIKey is BVLIXNOZBIVRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO2/c1-3-33-20-21-35-27-18-14-24(15-19-27)32(23-12-16-26(34-2)17-13-23)31-22-25-8-4-5-9-28(25)29-10-6-7-11-30(29)31/h4-19,22,32-33H,3,20-21H2,1-2H3.
What are the key properties of N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine?
N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine has a molecular weight of 461.61 g/mol, XLogP of 7.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[4-[(4-methoxyphenyl)-phenanthren-9-ylmethyl]phenoxy]ethanamine is sourced from PubChem (CID 16727858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).