4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol

C17H20ClNO — CID 82978959

IUPAC4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol
SMILESCc1cc(C)cc(N(C)C(C)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H20ClNO/c1-11-7-12(2)9-15(8-11)19(4)13(3)16-10-14(18)5-6-17(16)20/h5-10,13,20H,1-4H3
InChIKeyJUWFICFRCQJBEY-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.86
Rot. Bonds3

About 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol

4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol (PubChem CID 82978959) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol
PubChem CID82978959
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol
SMILESCc1cc(C)cc(N(C)C(C)c2cc(Cl)ccc2O)c1
InChIInChI=1S/C17H20ClNO/c1-11-7-12(2)9-15(8-11)19(4)13(3)16-10-14(18)5-6-17(16)20/h5-10,13,20H,1-4H3
InChIKeyJUWFICFRCQJBEY-UHFFFAOYSA-N
XLogP4.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[1-[2-(dimethylamino)ethyl-methylamino]ethyl]phenol
CID 82981354
2-[1-(N,3-dimethylanilino)ethyl]-4-methylphenol
CID 82978827
4-chloro-2-[1-(N-ethyl-3-methylanilino)ethyl]phenol
CID 82982643
4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol
CID 82977822
4-chloro-2-[1-[ethyl(propan-2-yl)amino]ethyl]phenol
CID 82976841
4-chloro-2-[(N,3,5-trimethylanilino)methyl]phenol
CID 82978606
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
4-chloro-2-[1-[methyl(oxan-4-yl)amino]ethyl]phenol
CID 82977582
3-[1-(5-chloro-2-hydroxyphenyl)ethyl-methylamino]-N,2-dimethylpropanamide
CID 105400824
4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol
CID 94343743
4-bromo-2-[1-(N-methylanilino)ethyl]phenol
CID 82974570
4-chloro-2-[1-[methyl-(2-methyloxolan-3-yl)amino]ethyl]phenol
CID 82983699

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol?
The IUPAC name of 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol (CID 82978959) is 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol?
The canonical SMILES for 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol is Cc1cc(C)cc(N(C)C(C)c2cc(Cl)ccc2O)c1.
What is the InChIKey of 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol?
The InChIKey is JUWFICFRCQJBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-11-7-12(2)9-15(8-11)19(4)13(3)16-10-14(18)5-6-17(16)20/h5-10,13,20H,1-4H3.
What are the key properties of 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol?
4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol has a molecular weight of 289.81 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol is sourced from PubChem (CID 82978959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).