4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline

C25H32N2O — CID 88979595

IUPAC4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline
SMILESCOc1ccc(-c2ccc(N)cc2)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C25H32N2O/c1-28-25-9-6-20(18-4-7-22(26)8-5-18)16-23(25)19-10-12-27(13-11-19)24-15-17-2-3-21(24)14-17/h4-9,16-17,19,21,24H,2-3,10-15,26H2,1H3/t17-,21-,24-/m0/s1
InChIKeyOPVRLEZRQUGIEU-JBUDQFAYSA-N
MW376.54 g/mol
LogP5.31
Rot. Bonds4

About 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline

4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline (PubChem CID 88979595) has the molecular formula C25H32N2O and a molecular weight of 376.54 g/mol. Its IUPAC name is 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline.

Molecular Properties

Compound Name4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline
PubChem CID88979595
Molecular FormulaC25H32N2O
Molecular Weight376.54 g/mol
Exact Mass376.25
IUPAC Name4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline
SMILESCOc1ccc(-c2ccc(N)cc2)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1
InChIInChI=1S/C25H32N2O/c1-28-25-9-6-20(18-4-7-22(26)8-5-18)16-23(25)19-10-12-27(13-11-19)24-15-17-2-3-21(24)14-17/h4-9,16-17,19,21,24H,2-3,10-15,26H2,1H3/t17-,21-,24-/m0/s1
InChIKeyOPVRLEZRQUGIEU-JBUDQFAYSA-N
XLogP5.31
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.31
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 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline?
The IUPAC name of 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline (CID 88979595) is 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline.
What is the SMILES notation for 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline?
The canonical SMILES for 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline is COc1ccc(-c2ccc(N)cc2)cc1C1CCN([C@H]2C[C@H]3CC[C@H]2C3)CC1.
What is the InChIKey of 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline?
The InChIKey is OPVRLEZRQUGIEU-JBUDQFAYSA-N. The full InChI is InChI=1S/C25H32N2O/c1-28-25-9-6-20(18-4-7-22(26)8-5-18)16-23(25)19-10-12-27(13-11-19)24-15-17-2-3-21(24)14-17/h4-9,16-17,19,21,24H,2-3,10-15,26H2,1H3/t17-,21-,24-/m0/s1.
What are the key properties of 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline?
4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline has a molecular weight of 376.54 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline is sourced from PubChem (CID 88979595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).