[(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine

C27H38N2 — CID 70082751

IUPAC[(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine
SMILESCCCCCN1CC[C@H](c2ccccc2)[C@@H](C(N)c2cccc3c2CCCC3)C1
InChIInChI=1S/C27H38N2/c1-2-3-9-18-29-19-17-24(21-11-5-4-6-12-21)26(20-29)27(28)25-16-10-14-22-13-7-8-15-23(22)25/h4-6,10-12,14,16,24,26-27H,2-3,7-9,13,15,17-20,28H2,1H3/t24-,26+,27?/m1/s1
InChIKeyPYQFRRXVEYTUFW-MFHGLKJTSA-N
MW390.62 g/mol
LogP5.86
Rot. Bonds7

About [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine

[(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine (PubChem CID 70082751) has the molecular formula C27H38N2 and a molecular weight of 390.62 g/mol. Its IUPAC name is [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine.

Molecular Properties

Compound Name[(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine
PubChem CID70082751
Molecular FormulaC27H38N2
Molecular Weight390.62 g/mol
Exact Mass390.30
IUPAC Name[(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine
SMILESCCCCCN1CC[C@H](c2ccccc2)[C@@H](C(N)c2cccc3c2CCCC3)C1
InChIInChI=1S/C27H38N2/c1-2-3-9-18-29-19-17-24(21-11-5-4-6-12-21)26(20-29)27(28)25-16-10-14-22-13-7-8-15-23(22)25/h4-6,10-12,14,16,24,26-27H,2-3,7-9,13,15,17-20,28H2,1H3/t24-,26+,27?/m1/s1
InChIKeyPYQFRRXVEYTUFW-MFHGLKJTSA-N
XLogP5.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.62
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine?
The IUPAC name of [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine (CID 70082751) is [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine.
What is the SMILES notation for [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine?
The canonical SMILES for [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine is CCCCCN1CC[C@H](c2ccccc2)[C@@H](C(N)c2cccc3c2CCCC3)C1.
What is the InChIKey of [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine?
The InChIKey is PYQFRRXVEYTUFW-MFHGLKJTSA-N. The full InChI is InChI=1S/C27H38N2/c1-2-3-9-18-29-19-17-24(21-11-5-4-6-12-21)26(20-29)27(28)25-16-10-14-22-13-7-8-15-23(22)25/h4-6,10-12,14,16,24,26-27H,2-3,7-9,13,15,17-20,28H2,1H3/t24-,26+,27?/m1/s1.
What are the key properties of [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine?
[(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine has a molecular weight of 390.62 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-pentyl-4-phenylpiperidin-3-yl]-(5,6,7,8-tetrahydronaphthalen-1-yl)methanamine is sourced from PubChem (CID 70082751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).