2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol

C16H21N3O — CID 79599888

IUPAC2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol
SMILESCNC(C)c1ccc(N(C)Cc2ccncc2)cc1O
InChIInChI=1S/C16H21N3O/c1-12(17-2)15-5-4-14(10-16(15)20)19(3)11-13-6-8-18-9-7-13/h4-10,12,17,20H,11H2,1-3H3
InChIKeyVRWIMGKZPQZCHN-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.70
Rot. Bonds5

About 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol

2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol (PubChem CID 79599888) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol.

Molecular Properties

Compound Name2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol
PubChem CID79599888
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol
SMILESCNC(C)c1ccc(N(C)Cc2ccncc2)cc1O
InChIInChI=1S/C16H21N3O/c1-12(17-2)15-5-4-14(10-16(15)20)19(3)11-13-6-8-18-9-7-13/h4-10,12,17,20H,11H2,1-3H3
InChIKeyVRWIMGKZPQZCHN-UHFFFAOYSA-N
XLogP2.70
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-[(3-bromophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
CID 79590480
5-[(2-fluorophenyl)methyl-methylamino]-2-[1-(methylamino)ethyl]phenol
CID 79590474
2-[1-(methylamino)ethyl]-5-(N,3,5-trimethylanilino)phenol
CID 79590960
1-N,3-N-dimethyl-3-N-(pyridin-4-ylmethyl)benzene-1,3-diamine
CID 117028923
N-methyl-4-[1-(methylamino)ethyl]-N-(2-pyridin-4-ylethyl)aniline
CID 60913207
5-fluoro-2-[1-(2-pyridin-4-ylethylamino)ethyl]phenol
CID 63068848
N-methyl-5-[1-(methylamino)ethyl]-N-(pyridin-4-ylmethyl)-1,3,4-oxadiazol-2-amine
CID 106969340
2-chloro-4-[methyl(pyridin-4-ylmethyl)amino]benzoic acid
CID 62946231
[4-[methyl(pyridin-4-ylmethyl)amino]-2-pyridinyl]methanol
CID 61255837
5-[methyl(3-methylbutyl)amino]-2-[1-(propylamino)ethyl]phenol
CID 79603970
5-[cyclopropylmethyl(ethyl)amino]-2-[1-(methylamino)ethyl]phenol
CID 79603652
5-methoxy-2-[1-(2-pyridin-4-ylethylamino)ethyl]phenol
CID 60903278

Frequently Asked Questions

What is the IUPAC name of 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol?
The IUPAC name of 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol (CID 79599888) is 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol.
What is the SMILES notation for 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol?
The canonical SMILES for 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol is CNC(C)c1ccc(N(C)Cc2ccncc2)cc1O.
What is the InChIKey of 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol?
The InChIKey is VRWIMGKZPQZCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12(17-2)15-5-4-14(10-16(15)20)19(3)11-13-6-8-18-9-7-13/h4-10,12,17,20H,11H2,1-3H3.
What are the key properties of 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol?
2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol has a molecular weight of 271.36 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(methylamino)ethyl]-5-[methyl(pyridin-4-ylmethyl)amino]phenol is sourced from PubChem (CID 79599888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).