(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine

C22H27NO2 — CID 59504349

IUPAC(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine
SMILESCOc1ccc([C@@H]2Cc3ccc(OC)c(N)c3[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C22H27NO2/c1-24-16-10-7-14(8-11-16)19-13-15-9-12-20(25-2)22(23)21(15)18-6-4-3-5-17(18)19/h7-12,17-19H,3-6,13,23H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyMJXRQFYSILRJQP-OTWHNJEPSA-N
MW337.46 g/mol
LogP4.90
Rot. Bonds3

About (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine

(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine (PubChem CID 59504349) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine.

Molecular Properties

Compound Name(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine
PubChem CID59504349
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine
SMILESCOc1ccc([C@@H]2Cc3ccc(OC)c(N)c3[C@@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C22H27NO2/c1-24-16-10-7-14(8-11-16)19-13-15-9-12-20(25-2)22(23)21(15)18-6-4-3-5-17(18)19/h7-12,17-19H,3-6,13,23H2,1-2H3/t17-,18+,19-/m0/s1
InChIKeyMJXRQFYSILRJQP-OTWHNJEPSA-N
XLogP4.90
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine?
The IUPAC name of (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine (CID 59504349) is (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine.
What is the SMILES notation for (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine?
The canonical SMILES for (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine is COc1ccc([C@@H]2Cc3ccc(OC)c(N)c3[C@@H]3CCCC[C@H]23)cc1.
What is the InChIKey of (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine?
The InChIKey is MJXRQFYSILRJQP-OTWHNJEPSA-N. The full InChI is InChI=1S/C22H27NO2/c1-24-16-10-7-14(8-11-16)19-13-15-9-12-20(25-2)22(23)21(15)18-6-4-3-5-17(18)19/h7-12,17-19H,3-6,13,23H2,1-2H3/t17-,18+,19-/m0/s1.
What are the key properties of (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine?
(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine has a molecular weight of 337.46 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-4-amine is sourced from PubChem (CID 59504349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).