3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride

C11H16ClNO2 — CID 70405154

IUPAC3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride
SMILESC=CCNCC(O)c1cccc(O)c1.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-2-6-12-8-11(14)9-4-3-5-10(13)7-9;/h2-5,7,11-14H,1,6,8H2;1H
InChIKeyLDAKYKHSWCQJPF-UHFFFAOYSA-N
MW229.71 g/mol
LogP1.62
Rot. Bonds5

About 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride

3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride (PubChem CID 70405154) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride
PubChem CID70405154
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride
SMILESC=CCNCC(O)c1cccc(O)c1.Cl
InChIInChI=1S/C11H15NO2.ClH/c1-2-6-12-8-11(14)9-4-3-5-10(13)7-9;/h2-5,7,11-14H,1,6,8H2;1H
InChIKeyLDAKYKHSWCQJPF-UHFFFAOYSA-N
XLogP1.62
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-[(1S)-1-hydroxy-2-(methylamino)ethyl]phenol;hydrochloride
CID 16745125
1-(3,4-diethoxyphenyl)-2-(prop-2-enylamino)ethanol
CID 82315713
3-[(1R)-1-hydroxy-2-(trideuterio(113C)methylamino)ethyl]phenol
CID 76973806
[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamic acid
CID 70112963
3-[2-[(2,4-dichlorophenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride
CID 6463763
3-[2-[(3,4-dimethoxyphenyl)methylamino]-1-hydroxyethyl]phenol;hydrochloride
CID 138402625
3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171198533
(Z)-but-2-enedioic acid;3-[1-hydroxy-2-(methylamino)ethyl]phenol
CID 68717826
N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 20616558
3-[(1S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-1-hydroxyethyl]phenol
CID 7435960
1-phenyl-2-(3-phenylprop-2-enylamino)ethanol;hydrochloride
CID 78411509
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride?
The IUPAC name of 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride (CID 70405154) is 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride.
What is the SMILES notation for 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride?
The canonical SMILES for 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride is C=CCNCC(O)c1cccc(O)c1.Cl.
What is the InChIKey of 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride?
The InChIKey is LDAKYKHSWCQJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.ClH/c1-2-6-12-8-11(14)9-4-3-5-10(13)7-9;/h2-5,7,11-14H,1,6,8H2;1H.
What are the key properties of 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride?
3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride has a molecular weight of 229.71 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-(prop-2-enylamino)ethyl]phenol;hydrochloride is sourced from PubChem (CID 70405154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).