2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol

C21H22N2O2 — CID 95567478

IUPAC2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol
SMILESC[C@H](NCc1ccccc1O)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C21H22N2O2/c1-16(23-14-19-6-2-3-7-21(19)24)18-8-10-20(11-9-18)25-15-17-5-4-12-22-13-17/h2-13,16,23-24H,14-15H2,1H3/t16-/m0/s1
InChIKeyUALNEMPDCUDAJB-INIZCTEOSA-N
MW334.42 g/mol
LogP4.22
Rot. Bonds7

About 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol

2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol (PubChem CID 95567478) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol
PubChem CID95567478
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol
SMILESC[C@H](NCc1ccccc1O)c1ccc(OCc2cccnc2)cc1
InChIInChI=1S/C21H22N2O2/c1-16(23-14-19-6-2-3-7-21(19)24)18-8-10-20(11-9-18)25-15-17-5-4-12-22-13-17/h2-13,16,23-24H,14-15H2,1H3/t16-/m0/s1
InChIKeyUALNEMPDCUDAJB-INIZCTEOSA-N
XLogP4.22
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-[[[(1R)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol
CID 95276770
1-[4-(pyridin-3-ylmethoxy)phenyl]ethanol
CID 43503736
3-[[4-(pyridin-3-ylmethoxy)phenoxy]methyl]pyridine
CID 91147542
(1R)-1-[4-(pyridin-3-ylmethoxy)phenyl]propan-1-ol
CID 55189539
1-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)ethanamine;oxalic acid
CID 17382607
4-methoxy-2-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]phenol
CID 28656129
(1S)-1-(5-methyl-1,3-oxazol-2-yl)-N-[[2-(pyridin-3-ylmethoxy)phenyl]methyl]ethanamine
CID 97347457
2-propan-2-ylsulfanyl-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]benzamide
CID 55967852
2-(2-phenylethoxy)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 86871872
2-(2-oxo-1-pyridinyl)-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]acetamide
CID 46470469
5-bromo-N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]furan-2-carboxamide
CID 55692986
1-(2,6-dimethylphenyl)-3-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]thiourea
CID 43075928

Frequently Asked Questions

What is the IUPAC name of 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol?
The IUPAC name of 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol (CID 95567478) is 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol?
The canonical SMILES for 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol is C[C@H](NCc1ccccc1O)c1ccc(OCc2cccnc2)cc1.
What is the InChIKey of 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol?
The InChIKey is UALNEMPDCUDAJB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-16(23-14-19-6-2-3-7-21(19)24)18-8-10-20(11-9-18)25-15-17-5-4-12-22-13-17/h2-13,16,23-24H,14-15H2,1H3/t16-/m0/s1.
What are the key properties of 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol?
2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol has a molecular weight of 334.42 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[(1S)-1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]amino]methyl]phenol is sourced from PubChem (CID 95567478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).