2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol

C30H29NO — CID 91271714

IUPAC2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](C=Cc1ccccc1)c1ccccc1O
InChIInChI=1S/C30H29NO/c1-24(27-17-9-4-10-18-27)31(23-26-15-7-3-8-16-26)29(28-19-11-12-20-30(28)32)22-21-25-13-5-2-6-14-25/h2-22,24,29,32H,23H2,1H3/t24-,29+/m0/s1
InChIKeyGQQGKQNZVLTEQU-PWUYWRBVSA-N
MW419.57 g/mol
LogP7.41
Rot. Bonds8

About 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol

2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol (PubChem CID 91271714) has the molecular formula C30H29NO and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol.

Molecular Properties

Compound Name2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol
PubChem CID91271714
Molecular FormulaC30H29NO
Molecular Weight419.57 g/mol
Exact Mass419.22
IUPAC Name2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol
SMILESC[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](C=Cc1ccccc1)c1ccccc1O
InChIInChI=1S/C30H29NO/c1-24(27-17-9-4-10-18-27)31(23-26-15-7-3-8-16-26)29(28-19-11-12-20-30(28)32)22-21-25-13-5-2-6-14-25/h2-22,24,29,32H,23H2,1H3/t24-,29+/m0/s1
InChIKeyGQQGKQNZVLTEQU-PWUYWRBVSA-N
XLogP7.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]-2-phenylacetaldehyde
CID 101191724
(E,3S)-3-[benzyl-[(1R)-1-phenylethyl]amino]-1-[(2-methylpropan-2-yl)oxy]-3-phenylprop-1-en-1-ol
CID 10364549
(2R)-2-[benzyl-[(1R)-1-phenylethyl]amino]propanal
CID 101191721
(4R)-4-[benzyl-[(1S)-1-phenylethyl]amino]-2-methyl-4-phenylbutan-2-ol
CID 11559802
2-[(E)-1-phenylpent-1-en-3-yl]phenol
CID 13258003
(1S)-N-benzyl-N-methyl-1-phenylethanamine
CID 122522292
2-(1,5-diphenylpenta-1,4-dien-3-yl)phenol
CID 67578967
3-[benzyl(1-phenylethyl)amino]butanoic acid
CID 19790414
(E,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxyhex-4-enoic acid
CID 72949507
tert-butyl (2S,3S)-3-[benzyl-[(1S)-1-phenylethyl]amino]-2-hydroxybutanoate
CID 11089968
methyl (3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-2-oxo-3-phenylpropanoate
CID 11740922
N-benzyl-N-[(1R)-1-phenylethyl]hydroxylamine
CID 15778138

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol?
The IUPAC name of 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol (CID 91271714) is 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol.
What is the SMILES notation for 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol?
The canonical SMILES for 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol is C[C@@H](c1ccccc1)N(Cc1ccccc1)[C@H](C=Cc1ccccc1)c1ccccc1O.
What is the InChIKey of 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol?
The InChIKey is GQQGKQNZVLTEQU-PWUYWRBVSA-N. The full InChI is InChI=1S/C30H29NO/c1-24(27-17-9-4-10-18-27)31(23-26-15-7-3-8-16-26)29(28-19-11-12-20-30(28)32)22-21-25-13-5-2-6-14-25/h2-22,24,29,32H,23H2,1H3/t24-,29+/m0/s1.
What are the key properties of 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol?
2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol has a molecular weight of 419.57 g/mol, XLogP of 7.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol is sourced from PubChem (CID 91271714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).