4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline

C27H32N2O2 — CID 70533583

IUPAC4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline
SMILESCc1ccccc1O[C@H]1CCN(CCCOc2ccc(N)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H32N2O2/c1-21-8-5-6-11-26(21)31-27-16-18-29(20-25(27)22-9-3-2-4-10-22)17-7-19-30-24-14-12-23(28)13-15-24/h2-6,8-15,25,27H,7,16-20,28H2,1H3/t25-,27-/m0/s1
InChIKeyGMVBMBAWQKJRHS-BDYUSTAISA-N
MW416.57 g/mol
LogP5.28
Rot. Bonds8

About 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline

4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline (PubChem CID 70533583) has the molecular formula C27H32N2O2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline.

Molecular Properties

Compound Name4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline
PubChem CID70533583
Molecular FormulaC27H32N2O2
Molecular Weight416.57 g/mol
Exact Mass416.25
IUPAC Name4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline
SMILESCc1ccccc1O[C@H]1CCN(CCCOc2ccc(N)cc2)C[C@H]1c1ccccc1
InChIInChI=1S/C27H32N2O2/c1-21-8-5-6-11-26(21)31-27-16-18-29(20-25(27)22-9-3-2-4-10-22)17-7-19-30-24-14-12-23(28)13-15-24/h2-6,8-15,25,27H,7,16-20,28H2,1H3/t25-,27-/m0/s1
InChIKeyGMVBMBAWQKJRHS-BDYUSTAISA-N
XLogP5.28
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline?
The IUPAC name of 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline (CID 70533583) is 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline.
What is the SMILES notation for 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline?
The canonical SMILES for 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline is Cc1ccccc1O[C@H]1CCN(CCCOc2ccc(N)cc2)C[C@H]1c1ccccc1.
What is the InChIKey of 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline?
The InChIKey is GMVBMBAWQKJRHS-BDYUSTAISA-N. The full InChI is InChI=1S/C27H32N2O2/c1-21-8-5-6-11-26(21)31-27-16-18-29(20-25(27)22-9-3-2-4-10-22)17-7-19-30-24-14-12-23(28)13-15-24/h2-6,8-15,25,27H,7,16-20,28H2,1H3/t25-,27-/m0/s1.
What are the key properties of 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline?
4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline has a molecular weight of 416.57 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3R,4S)-4-(2-methylphenoxy)-3-phenylpiperidin-1-yl]propoxy]aniline is sourced from PubChem (CID 70533583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).