[4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine

C27H36N2O — CID 70798126

IUPAC[4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine
SMILESCOc1ccc(-c2ccc(CN)cc2)cc1C1CCN(C2CC3CCC(C3)C2)CC1
InChIInChI=1S/C27H36N2O/c1-30-27-9-8-24(22-6-4-19(18-28)5-7-22)17-26(27)23-10-12-29(13-11-23)25-15-20-2-3-21(14-20)16-25/h4-9,17,20-21,23,25H,2-3,10-16,18,28H2,1H3
InChIKeyHAIREWYQEZTORJ-UHFFFAOYSA-N
MW404.60 g/mol
LogP5.58
Rot. Bonds5

About [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine

[4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine (PubChem CID 70798126) has the molecular formula C27H36N2O and a molecular weight of 404.60 g/mol. Its IUPAC name is [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine
PubChem CID70798126
Molecular FormulaC27H36N2O
Molecular Weight404.60 g/mol
Exact Mass404.28
IUPAC Name[4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine
SMILESCOc1ccc(-c2ccc(CN)cc2)cc1C1CCN(C2CC3CCC(C3)C2)CC1
InChIInChI=1S/C27H36N2O/c1-30-27-9-8-24(22-6-4-19(18-28)5-7-22)17-26(27)23-10-12-29(13-11-23)25-15-20-2-3-21(14-20)16-25/h4-9,17,20-21,23,25H,2-3,10-16,18,28H2,1H3
InChIKeyHAIREWYQEZTORJ-UHFFFAOYSA-N
XLogP5.58
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]aniline
CID 88979595
4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]-N-(1,3-thiazol-2-yl)benzamide
CID 58772243
1-[(2R,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methoxyphenyl)phenyl]piperidine
CID 58772181
1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(3-methylphenyl)phenyl]piperidine
CID 58772199
1-(2-bicyclo[2.2.1]heptanyl)-4-[5-(4-ethylsulfonylphenyl)-2-methoxyphenyl]piperidine
CID 58772228
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(5-ethyl-2-methoxyphenyl)piperidine
CID 70795098
N-[4-[3-[1-[(2S,4S)-2-bicyclo[2.2.1]heptanyl]piperidin-4-yl]-4-methoxyphenyl]phenyl]acetamide
CID 58772355
ethane;4-[2-methoxy-5-(4-methylsulfanylphenyl)phenyl]-1-(oxan-4-yl)piperidine
CID 143235233
1-[(2R)-2-bicyclo[2.2.1]heptanyl]-4-[2-methoxy-5-(2-methoxyphenyl)phenyl]piperidine
CID 11703842
4-(2-methoxyphenyl)-1-(4-methyl-9-bicyclo[5.4.1]dodecanyl)piperidine
CID 58772449
ethyl 3-[4-[5-(1,3-benzodioxol-5-yl)-2-methoxyphenyl]piperidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58772362
1-[(1S,4S)-2-bicyclo[2.2.1]heptanyl]-4-(2,5-dimethoxyphenyl)piperidine
CID 58772326

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine?
The IUPAC name of [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine (CID 70798126) is [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine.
What is the SMILES notation for [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine?
The canonical SMILES for [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine is COc1ccc(-c2ccc(CN)cc2)cc1C1CCN(C2CC3CCC(C3)C2)CC1.
What is the InChIKey of [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine?
The InChIKey is HAIREWYQEZTORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O/c1-30-27-9-8-24(22-6-4-19(18-28)5-7-22)17-26(27)23-10-12-29(13-11-23)25-15-20-2-3-21(14-20)16-25/h4-9,17,20-21,23,25H,2-3,10-16,18,28H2,1H3.
What are the key properties of [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine?
[4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine has a molecular weight of 404.60 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(3-bicyclo[3.2.1]octanyl)piperidin-4-yl]-4-methoxyphenyl]phenyl]methanamine is sourced from PubChem (CID 70798126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).