4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol

C16H20N2O — CID 81405986

IUPAC4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol
SMILESCc1ccc(O)c(C(C)N[C@@H](C)c2ccncc2)c1
InChIInChI=1S/C16H20N2O/c1-11-4-5-16(19)15(10-11)13(3)18-12(2)14-6-8-17-9-7-14/h4-10,12-13,18-19H,1-3H3/t12-,13?/m0/s1
InChIKeyLJPAVKFIEZBHRE-UEWDXFNNSA-N
MW256.35 g/mol
LogP3.51
Rot. Bonds4

About 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol

4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol (PubChem CID 81405986) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol
PubChem CID81405986
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol
SMILESCc1ccc(O)c(C(C)N[C@@H](C)c2ccncc2)c1
InChIInChI=1S/C16H20N2O/c1-11-4-5-16(19)15(10-11)13(3)18-12(2)14-6-8-17-9-7-14/h4-10,12-13,18-19H,1-3H3/t12-,13?/m0/s1
InChIKeyLJPAVKFIEZBHRE-UEWDXFNNSA-N
XLogP3.51
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81405947
(1S)-N-[1-(2-methoxy-5-methylphenyl)ethyl]-1-pyridin-4-ylethanamine
CID 81404842
5-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]benzene-1,3-diol
CID 107706948
4-methyl-2-[(1R)-1-(methylamino)ethyl]phenol
CID 55277105
4-methyl-2-[1-(methylamino)ethyl]phenol
CID 43504566
2-[1-[[(1S)-1-(3-methylphenyl)ethyl]amino]ethyl]benzene-1,4-diol
CID 81363535
2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol
CID 81354100
1-phenyl-N-[(1R)-1-pyridin-4-ylethyl]ethanamine
CID 81405685
1-(4-propan-2-ylphenyl)-N-[(1R)-1-pyridin-4-ylethyl]ethanamine
CID 81406241
4-fluoro-2-[1-[[(1R)-1-phenylethyl]amino]ethyl]phenol
CID 81350470
4-methyl-2-[1-(1-methylsulfinylpropan-2-ylamino)ethyl]phenol
CID 113429527
ethyl 2-[1-(2-hydroxy-5-methylphenyl)ethylamino]propanoate
CID 54960179

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol?
The IUPAC name of 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol (CID 81405986) is 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol.
What is the SMILES notation for 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol?
The canonical SMILES for 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol is Cc1ccc(O)c(C(C)N[C@@H](C)c2ccncc2)c1.
What is the InChIKey of 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol?
The InChIKey is LJPAVKFIEZBHRE-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H20N2O/c1-11-4-5-16(19)15(10-11)13(3)18-12(2)14-6-8-17-9-7-14/h4-10,12-13,18-19H,1-3H3/t12-,13?/m0/s1.
What are the key properties of 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol?
4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol has a molecular weight of 256.35 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-[[(1S)-1-pyridin-4-ylethyl]amino]ethyl]phenol is sourced from PubChem (CID 81405986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).