(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol

C27H29NO — CID 100951400

IUPAC(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol
SMILESC=CCC(/C=C/c1ccccc1)N(Cc1ccccc1)[C@H](CO)c1ccccc1
InChIInChI=1S/C27H29NO/c1-2-12-26(20-19-23-13-6-3-7-14-23)28(21-24-15-8-4-9-16-24)27(22-29)25-17-10-5-11-18-25/h2-11,13-20,26-27,29H,1,12,21-22H2/b20-19+/t26?,27-/m1/s1
InChIKeyHJNCXNZACFXFSU-AAYYUGBJSA-N
MW383.54 g/mol
LogP5.88
Rot. Bonds10

About (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol

(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol (PubChem CID 100951400) has the molecular formula C27H29NO and a molecular weight of 383.54 g/mol. Its IUPAC name is (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol.

Molecular Properties

Compound Name(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol
PubChem CID100951400
Molecular FormulaC27H29NO
Molecular Weight383.54 g/mol
Exact Mass383.22
IUPAC Name(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol
SMILESC=CCC(/C=C/c1ccccc1)N(Cc1ccccc1)[C@H](CO)c1ccccc1
InChIInChI=1S/C27H29NO/c1-2-12-26(20-19-23-13-6-3-7-14-23)28(21-24-15-8-4-9-16-24)27(22-29)25-17-10-5-11-18-25/h2-11,13-20,26-27,29H,1,12,21-22H2/b20-19+/t26?,27-/m1/s1
InChIKeyHJNCXNZACFXFSU-AAYYUGBJSA-N
XLogP5.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.54
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol
CID 101125405
(2R)-2-[benzyl-[(E,2R)-5,5-dimethylhex-3-en-2-yl]amino]-2-phenylethanol
CID 11267709
(E,2R)-4-phenyl-2-[[(1S)-1-phenylbut-3-enyl]amino]but-3-en-1-ol
CID 11392226
(2S)-2-[[(3S)-2-methylhex-5-en-3-yl]-prop-2-enylamino]-2-phenylethanol
CID 101125411
(E,2S,3R)-N,N-dibenzyl-3-hydroxy-5-phenyl-2-prop-2-enylpent-4-eneselenoamide
CID 11145187
(2R)-2-[amino(benzyl)amino]-2-phenylethanol
CID 15856855
(E,2R)-2-ethenyl-4-phenylbut-3-en-1-ol
CID 134955286
2-[(1R)-1-[benzyl-[(1S)-1-phenylethyl]amino]-3-phenylprop-2-enyl]phenol
CID 91271714
(2R)-2-[(dibenzylamino)methyl]pent-4-en-1-ol
CID 102403190
(2S,3R)-2-[(1S)-1-[benzyl-[(1S)-1-phenylethyl]amino]pent-4-enyl]pent-4-ene-1,3-diol
CID 135032794
(E)-N-benzyl-N-[(1R)-2-hydroxy-1-phenylethyl]-4-methylpent-2-enamide
CID 101089812
(2R)-2,4-diphenylbut-3-enoic acid
CID 3246496

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol?
The IUPAC name of (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol (CID 100951400) is (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol.
What is the SMILES notation for (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol?
The canonical SMILES for (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol is C=CCC(/C=C/c1ccccc1)N(Cc1ccccc1)[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol?
The InChIKey is HJNCXNZACFXFSU-AAYYUGBJSA-N. The full InChI is InChI=1S/C27H29NO/c1-2-12-26(20-19-23-13-6-3-7-14-23)28(21-24-15-8-4-9-16-24)27(22-29)25-17-10-5-11-18-25/h2-11,13-20,26-27,29H,1,12,21-22H2/b20-19+/t26?,27-/m1/s1.
What are the key properties of (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol?
(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol has a molecular weight of 383.54 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol is sourced from PubChem (CID 100951400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).