4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol

C15H16Cl2N2O2 — CID 87675015

IUPAC4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol
SMILESOc1ccc(CCNC[C@@H](O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H16Cl2N2O2/c16-13-7-11(8-19-15(13)17)14(21)9-18-6-5-10-1-3-12(20)4-2-10/h1-4,7-8,14,18,20-21H,5-6,9H2/t14-/m1/s1
InChIKeyPPNRYUWZDHWWNW-CQSZACIVSA-N
MW327.21 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol

4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol (PubChem CID 87675015) has the molecular formula C15H16Cl2N2O2 and a molecular weight of 327.21 g/mol. Its IUPAC name is 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol
PubChem CID87675015
Molecular FormulaC15H16Cl2N2O2
Molecular Weight327.21 g/mol
Exact Mass326.06
IUPAC Name4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol
SMILESOc1ccc(CCNC[C@@H](O)c2cnc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C15H16Cl2N2O2/c16-13-7-11(8-19-15(13)17)14(21)9-18-6-5-10-1-3-12(20)4-2-10/h1-4,7-8,14,18,20-21H,5-6,9H2/t14-/m1/s1
InChIKeyPPNRYUWZDHWWNW-CQSZACIVSA-N
XLogP2.96
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.21
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[[(2R)-2-(5-chloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol
CID 69053107
4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenol;hydrochloride
CID 67873161
4-[4-[2-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]phenol
CID 14368658
1-(6-chloro-3-pyridinyl)-2-[2-(4-methylphenyl)ethylamino]ethanol;ethane
CID 144822008
4-[2-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]ethyl]phenol
CID 67873607
(7S)-7-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 87947559
4-[2-[1-(3,4-dichlorophenyl)ethylamino]ethyl]phenol
CID 61238201
4-[2-[(2,4-dichlorophenyl)methylamino]ethyl]phenol
CID 61237272
2-[2-(4-aminophenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 18521685
1-(3-chlorophenyl)-2-[2-(4-methylphenyl)ethylamino]ethanol
CID 23322163
[(2R)-2-(6-chloro-3-pyridinyl)-2-hydroxyethyl] N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 140543896
2-[2-(4-benzylphenyl)ethylamino]-1-(3-chlorophenyl)ethanol
CID 14368692

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol (CID 87675015) is 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol is Oc1ccc(CCNC[C@@H](O)c2cnc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol?
The InChIKey is PPNRYUWZDHWWNW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16Cl2N2O2/c16-13-7-11(8-19-15(13)17)14(21)9-18-6-5-10-1-3-12(20)4-2-10/h1-4,7-8,14,18,20-21H,5-6,9H2/t14-/m1/s1.
What are the key properties of 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol?
4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol has a molecular weight of 327.21 g/mol, XLogP of 2.96, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-2-(5,6-dichloro-3-pyridinyl)-2-hydroxyethyl]amino]ethyl]phenol is sourced from PubChem (CID 87675015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).