2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile

C17H18N2O — CID 43722347

IUPAC2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile
SMILESCc1ccc(O)c(C(C)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C17H18N2O/c1-12-3-8-17(20)16(11-12)13(2)19-15-6-4-14(5-7-15)9-10-18/h3-8,11,13,19-20H,9H2,1-2H3
InChIKeyFADNXBBAWAIBTH-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile

2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile (PubChem CID 43722347) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile
PubChem CID43722347
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile
SMILESCc1ccc(O)c(C(C)Nc2ccc(CC#N)cc2)c1
InChIInChI=1S/C17H18N2O/c1-12-3-8-17(20)16(11-12)13(2)19-15-6-4-14(5-7-15)9-10-18/h3-8,11,13,19-20H,9H2,1-2H3
InChIKeyFADNXBBAWAIBTH-UHFFFAOYSA-N
XLogP3.94
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.94
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

2-[1-(4-butylanilino)ethyl]-4-methylphenol
CID 43504758
2-[4-[1-(2,4,5-trimethylphenyl)ethylamino]phenyl]acetonitrile
CID 43722122
2-[1-(4-methylanilino)ethyl]benzene-1,4-diol
CID 43196503
4-methyl-2-[1-[4-(trifluoromethyl)anilino]ethyl]phenol
CID 43504634
4-methyl-2-[1-(4-propoxyanilino)ethyl]phenol
CID 62327278
1-[4-(cyanomethyl)phenyl]-3-[1-(2,5-dimethylphenyl)ethyl]thiourea
CID 133154409
4-[1-(2-hydroxy-4-methylphenyl)ethylamino]benzonitrile
CID 43201433
2-[1-(4-fluoro-3-methylanilino)ethyl]-4-methylphenol
CID 62810550
2-[4-[1-(5-methylfuran-2-yl)ethylamino]phenyl]acetonitrile
CID 43722297
4-methyl-2-[1-(quinoxalin-6-ylamino)ethyl]phenol
CID 60944016
2-[4-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]phenyl]acetonitrile
CID 43786451
2-[4-(3-methylbutan-2-ylamino)phenyl]acetonitrile
CID 43722269

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile (CID 43722347) is 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile is Cc1ccc(O)c(C(C)Nc2ccc(CC#N)cc2)c1.
What is the InChIKey of 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile?
The InChIKey is FADNXBBAWAIBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-12-3-8-17(20)16(11-12)13(2)19-15-6-4-14(5-7-15)9-10-18/h3-8,11,13,19-20H,9H2,1-2H3.
What are the key properties of 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile?
2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile has a molecular weight of 266.34 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(2-hydroxy-5-methylphenyl)ethylamino]phenyl]acetonitrile is sourced from PubChem (CID 43722347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).