(1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine

C25H27NO — CID 15246558

IUPAC(1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine
SMILESC=CC[C@H](N[C@@H](c1ccccc1)[C@H](OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO/c1-3-13-23(20-14-7-4-8-15-20)26-24(21-16-9-5-10-17-21)25(27-2)22-18-11-6-12-19-22/h3-12,14-19,23-26H,1,13H2,2H3/t23-,24-,25+/m0/s1
InChIKeyMLSJAZXILZAJRN-CCDWMCETSA-N
MW357.50 g/mol
LogP6.02
Rot. Bonds9

About (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine

(1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine (PubChem CID 15246558) has the molecular formula C25H27NO and a molecular weight of 357.50 g/mol. Its IUPAC name is (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine
PubChem CID15246558
Molecular FormulaC25H27NO
Molecular Weight357.50 g/mol
Exact Mass357.21
IUPAC Name(1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine
SMILESC=CC[C@H](N[C@@H](c1ccccc1)[C@H](OC)c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27NO/c1-3-13-23(20-14-7-4-8-15-20)26-24(21-16-9-5-10-17-21)25(27-2)22-18-11-6-12-19-22/h3-12,14-19,23-26H,1,13H2,2H3/t23-,24-,25+/m0/s1
InChIKeyMLSJAZXILZAJRN-CCDWMCETSA-N
XLogP6.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.50
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine?
The IUPAC name of (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine (CID 15246558) is (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine.
What is the SMILES notation for (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine?
The canonical SMILES for (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine is C=CC[C@H](N[C@@H](c1ccccc1)[C@H](OC)c1ccccc1)c1ccccc1.
What is the InChIKey of (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine?
The InChIKey is MLSJAZXILZAJRN-CCDWMCETSA-N. The full InChI is InChI=1S/C25H27NO/c1-3-13-23(20-14-7-4-8-15-20)26-24(21-16-9-5-10-17-21)25(27-2)22-18-11-6-12-19-22/h3-12,14-19,23-26H,1,13H2,2H3/t23-,24-,25+/m0/s1.
What are the key properties of (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine?
(1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine has a molecular weight of 357.50 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1S,2R)-2-methoxy-1,2-diphenylethyl]-1-phenylbut-3-en-1-amine is sourced from PubChem (CID 15246558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).