2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile

C16H16N2O2 — CID 63323564

IUPAC2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile
SMILESCc1ccc(O)c(CNc2ccc(OCC#N)cc2)c1
InChIInChI=1S/C16H16N2O2/c1-12-2-7-16(19)13(10-12)11-18-14-3-5-15(6-4-14)20-9-8-17/h2-7,10,18-19H,9,11H2,1H3
InChIKeyNSMUCZQCUWZRGQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP3.22
Rot. Bonds5

About 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile

2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile (PubChem CID 63323564) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile
PubChem CID63323564
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC Name2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile
SMILESCc1ccc(O)c(CNc2ccc(OCC#N)cc2)c1
InChIInChI=1S/C16H16N2O2/c1-12-2-7-16(19)13(10-12)11-18-14-3-5-15(6-4-14)20-9-8-17/h2-7,10,18-19H,9,11H2,1H3
InChIKeyNSMUCZQCUWZRGQ-UHFFFAOYSA-N
XLogP3.22
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 53.22
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_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-[(4-hydroxyanilino)methyl]-4-methylphenol
CID 55205511
methyl 4-[(2-hydroxy-5-methylphenyl)methylamino]benzoate
CID 63326548
2-[(3,4-dimethylanilino)methyl]-4-methylphenol
CID 63323211
4-methyl-2-[(4-methylsulfonylanilino)methyl]phenol
CID 63323424
2-[[(6-bromo-3-pyridinyl)amino]methyl]-4-methylphenol
CID 103934339
2-[[4-(diethylamino)anilino]methyl]-4-methylphenol
CID 63326694
2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 78964633
2-[(4-butylanilino)methyl]-4-methylphenol
CID 63326661
2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
CID 115653992
2-[(3,5-difluoroanilino)methyl]-4-methylphenol
CID 63323682
2-[(3-ethynylanilino)methyl]-4-methylphenol
CID 63322524
[4-[(2-hydroxy-5-methylphenyl)methylamino]phenyl]methanesulfonamide
CID 63324512

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile (CID 63323564) is 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile is Cc1ccc(O)c(CNc2ccc(OCC#N)cc2)c1.
What is the InChIKey of 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is NSMUCZQCUWZRGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c1-12-2-7-16(19)13(10-12)11-18-14-3-5-15(6-4-14)20-9-8-17/h2-7,10,18-19H,9,11H2,1H3.
What are the key properties of 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile?
2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 268.32 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 63323564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).