(1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol

C24H29NO — CID 101125405

IUPAC(1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol
SMILESC=CC[C@@H](/C=C/c1ccccc1)N(CC=C)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C24H29NO/c1-4-12-23(18-17-21-13-8-6-9-14-21)25(19-5-2)20(3)24(26)22-15-10-7-11-16-22/h4-11,13-18,20,23-24,26H,1-2,12,19H2,3H3/b18-17+/t20-,23-,24-/m0/s1
InChIKeyXCPRKZBHCWYJHJ-MVOGYQIUSA-N
MW347.50 g/mol
LogP5.25
Rot. Bonds10

About (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol

(1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol (PubChem CID 101125405) has the molecular formula C24H29NO and a molecular weight of 347.50 g/mol. Its IUPAC name is (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol
PubChem CID101125405
Molecular FormulaC24H29NO
Molecular Weight347.50 g/mol
Exact Mass347.22
IUPAC Name(1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol
SMILESC=CC[C@@H](/C=C/c1ccccc1)N(CC=C)[C@@H](C)[C@H](O)c1ccccc1
InChIInChI=1S/C24H29NO/c1-4-12-23(18-17-21-13-8-6-9-14-21)25(19-5-2)20(3)24(26)22-15-10-7-11-16-22/h4-11,13-18,20,23-24,26H,1-2,12,19H2,3H3/b18-17+/t20-,23-,24-/m0/s1
InChIKeyXCPRKZBHCWYJHJ-MVOGYQIUSA-N
XLogP5.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.25
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

(2S)-2-[benzyl-[(1E)-1-phenylhexa-1,5-dien-3-yl]amino]-2-phenylethanol
CID 100951400
(1S,2R)-2-[bis(prop-2-enyl)amino]-1-phenylpropan-1-ol
CID 11064277
(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
N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867302
(2R)-N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
CID 118867301
(E)-2-methyl-5-phenylpent-4-ene-1,3-diol
CID 89050087
(E,2R)-2-ethenyl-4-phenylbut-3-en-1-ol
CID 134955286
(2R,3S)-2-phenylhex-5-en-3-ol
CID 12633863
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-(3-iodopropyl)-N-methylpent-4-enamide
CID 89060365
(Z,2R)-4-phenylbut-3-en-2-ol
CID 11457765
(2S,3R)-3-phenylhex-5-en-2-ol
CID 129363226

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol?
The IUPAC name of (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol (CID 101125405) is (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol.
What is the SMILES notation for (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol?
The canonical SMILES for (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol is C=CC[C@@H](/C=C/c1ccccc1)N(CC=C)[C@@H](C)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol?
The InChIKey is XCPRKZBHCWYJHJ-MVOGYQIUSA-N. The full InChI is InChI=1S/C24H29NO/c1-4-12-23(18-17-21-13-8-6-9-14-21)25(19-5-2)20(3)24(26)22-15-10-7-11-16-22/h4-11,13-18,20,23-24,26H,1-2,12,19H2,3H3/b18-17+/t20-,23-,24-/m0/s1.
What are the key properties of (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol?
(1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol has a molecular weight of 347.50 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-phenyl-2-[[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]-prop-2-enylamino]propan-1-ol is sourced from PubChem (CID 101125405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).