(1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol

C13H19NO2 — CID 104869553

IUPAC(1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol
SMILESC=CCN(CCO)c1ccc([C@H](C)O)cc1
InChIInChI=1S/C13H19NO2/c1-3-8-14(9-10-15)13-6-4-12(5-7-13)11(2)16/h3-7,11,15-16H,1,8-10H2,2H3/t11-/m0/s1
InChIKeyNRTHDMNXMRGTHR-NSHDSACASA-N
MW221.30 g/mol
LogP1.72
Rot. Bonds6

About (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol

(1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol (PubChem CID 104869553) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol
PubChem CID104869553
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name(1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol
SMILESC=CCN(CCO)c1ccc([C@H](C)O)cc1
InChIInChI=1S/C13H19NO2/c1-3-8-14(9-10-15)13-6-4-12(5-7-13)11(2)16/h3-7,11,15-16H,1,8-10H2,2H3/t11-/m0/s1
InChIKeyNRTHDMNXMRGTHR-NSHDSACASA-N
XLogP1.72
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]propan-1-ol
CID 114066920
(1S)-1-[4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 63371070
(1R)-1-[6-[2-hydroxyethyl(prop-2-enyl)amino]-3-pyridinyl]ethanol
CID 104869570
(1R)-1-[4-[butyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 55184841
2-[N-(2-hydroxyethyl)-4-propan-2-ylanilino]ethanol
CID 22327727
2-[[5-[(1S)-1-aminoethyl]-2-pyridinyl]-prop-2-enylamino]ethanol
CID 104869537
(1R)-1-[4-[methyl(pent-4-enyl)amino]phenyl]ethanol
CID 104869719
2-[4-ethenyl-N-(2-hydroxyethyl)anilino]ethanol
CID 69382190
(1R)-1-[4-[bis(2-methylpropyl)amino]phenyl]ethanol
CID 78939931
(1R)-1-[4-[bis(prop-2-enyl)amino]-3-bromophenyl]ethanol
CID 55183358
(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol
CID 78939072
2-[[6-[(1S)-1-aminopropyl]-3-pyridinyl]-prop-2-enylamino]ethanol
CID 104869538

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol (CID 104869553) is (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol is C=CCN(CCO)c1ccc([C@H](C)O)cc1.
What is the InChIKey of (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol?
The InChIKey is NRTHDMNXMRGTHR-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO2/c1-3-8-14(9-10-15)13-6-4-12(5-7-13)11(2)16/h3-7,11,15-16H,1,8-10H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol?
(1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol has a molecular weight of 221.30 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[2-hydroxyethyl(prop-2-enyl)amino]phenyl]ethanol is sourced from PubChem (CID 104869553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).