(2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol

C21H35NO — CID 101125400

IUPAC(2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol
SMILESC=CC[C@@H](CCCCCCCCC)N[C@H](CO)c1ccccc1
InChIInChI=1S/C21H35NO/c1-3-5-6-7-8-9-13-17-20(14-4-2)22-21(18-23)19-15-11-10-12-16-19/h4,10-12,15-16,20-23H,2-3,5-9,13-14,17-18H2,1H3/t20-,21+/m0/s1
InChIKeyARNPFLRUIBOIQM-LEWJYISDSA-N
MW317.52 g/mol
LogP5.39
Rot. Bonds14

About (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol

(2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol (PubChem CID 101125400) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol.

Molecular Properties

Compound Name(2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol
PubChem CID101125400
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name(2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol
SMILESC=CC[C@@H](CCCCCCCCC)N[C@H](CO)c1ccccc1
InChIInChI=1S/C21H35NO/c1-3-5-6-7-8-9-13-17-20(14-4-2)22-21(18-23)19-15-11-10-12-16-19/h4,10-12,15-16,20-23H,2-3,5-9,13-14,17-18H2,1H3/t20-,21+/m0/s1
InChIKeyARNPFLRUIBOIQM-LEWJYISDSA-N
XLogP5.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(heptan-2-ylamino)-2-phenylethanol
CID 103788664
2-(heptan-4-ylamino)-2-phenylethanol
CID 55160187
N-(1-phenylpropyl)undecan-6-amine
CID 63477274
(2R)-2-[[(3R)-2,2-dimethylhex-5-en-3-yl]amino]-2-phenylethanol
CID 11172674
(2R)-2-[[(1R)-1-(4-methylphenyl)but-3-enyl]amino]-2-phenylethanol
CID 11448905
(2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]pentane-1,5-diol
CID 15449406
N'-[(4S)-undec-1-en-4-yl]benzohydrazide
CID 142708092
(2S)-2-phenyl-2-(1-phenylbutylamino)ethanol
CID 103783978
(2R)-2-phenyl-2-[[(1R)-1-phenylprop-2-enyl]amino]ethanol
CID 11032401
N-(1-phenylpentyl)octan-2-amine
CID 43791089
(2S)-2-anilinooctan-1-ol
CID 135056963
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol?
The IUPAC name of (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol (CID 101125400) is (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol.
What is the SMILES notation for (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol?
The canonical SMILES for (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol is C=CC[C@@H](CCCCCCCCC)N[C@H](CO)c1ccccc1.
What is the InChIKey of (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol?
The InChIKey is ARNPFLRUIBOIQM-LEWJYISDSA-N. The full InChI is InChI=1S/C21H35NO/c1-3-5-6-7-8-9-13-17-20(14-4-2)22-21(18-23)19-15-11-10-12-16-19/h4,10-12,15-16,20-23H,2-3,5-9,13-14,17-18H2,1H3/t20-,21+/m0/s1.
What are the key properties of (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol?
(2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol has a molecular weight of 317.52 g/mol, XLogP of 5.39, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-phenyl-2-[[(4R)-tridec-1-en-4-yl]amino]ethanol is sourced from PubChem (CID 101125400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).