4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine

C23H31NO — CID 164628472

IUPAC4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine
SMILESc1ccc(CCCCNCC[C@@H]2CCC[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C23H31NO/c1-3-10-20(11-4-1)12-7-8-18-24-19-17-22-15-9-16-23(25-22)21-13-5-2-6-14-21/h1-6,10-11,13-14,22-24H,7-9,12,15-19H2/t22-,23+/m0/s1
InChIKeyYCHGZGNVHTXWHU-XZOQPEGZSA-N
MW337.51 g/mol
LogP5.30
Rot. Bonds9

About 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine

4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine (PubChem CID 164628472) has the molecular formula C23H31NO and a molecular weight of 337.51 g/mol. Its IUPAC name is 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine.

Molecular Properties

Compound Name4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine
PubChem CID164628472
Molecular FormulaC23H31NO
Molecular Weight337.51 g/mol
Exact Mass337.24
IUPAC Name4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine
SMILESc1ccc(CCCCNCC[C@@H]2CCC[C@H](c3ccccc3)O2)cc1
InChIInChI=1S/C23H31NO/c1-3-10-20(11-4-1)12-7-8-18-24-19-17-22-15-9-16-23(25-22)21-13-5-2-6-14-21/h1-6,10-11,13-14,22-24H,7-9,12,15-19H2/t22-,23+/m0/s1
InChIKeyYCHGZGNVHTXWHU-XZOQPEGZSA-N
XLogP5.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.51
LogP ≤ 55.30
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 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine?
The IUPAC name of 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine (CID 164628472) is 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine.
What is the SMILES notation for 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine?
The canonical SMILES for 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine is c1ccc(CCCCNCC[C@@H]2CCC[C@H](c3ccccc3)O2)cc1.
What is the InChIKey of 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine?
The InChIKey is YCHGZGNVHTXWHU-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H31NO/c1-3-10-20(11-4-1)12-7-8-18-24-19-17-22-15-9-16-23(25-22)21-13-5-2-6-14-21/h1-6,10-11,13-14,22-24H,7-9,12,15-19H2/t22-,23+/m0/s1.
What are the key properties of 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine?
4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine has a molecular weight of 337.51 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-N-[2-[(2S,6R)-6-phenyloxan-2-yl]ethyl]butan-1-amine is sourced from PubChem (CID 164628472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).