4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol

C14H22ClNO — CID 82977822

IUPAC4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol
SMILESCCC(C)CN(C)C(C)c1cc(Cl)ccc1O
InChIInChI=1S/C14H22ClNO/c1-5-10(2)9-16(4)11(3)13-8-12(15)6-7-14(13)17/h6-8,10-11,17H,5,9H2,1-4H3
InChIKeyHTHSVUPFMQWUDQ-UHFFFAOYSA-N
MW255.79 g/mol
LogP4.08
Rot. Bonds5

About 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol

4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol (PubChem CID 82977822) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol
PubChem CID82977822
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol
SMILESCCC(C)CN(C)C(C)c1cc(Cl)ccc1O
InChIInChI=1S/C14H22ClNO/c1-5-10(2)9-16(4)11(3)13-8-12(15)6-7-14(13)17/h6-8,10-11,17H,5,9H2,1-4H3
InChIKeyHTHSVUPFMQWUDQ-UHFFFAOYSA-N
XLogP4.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 54.08
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
3-[1-(5-chloro-2-hydroxyphenyl)ethyl-methylamino]-N,2-dimethylpropanamide
CID 105400824
4-chloro-2-[1-[ethyl(propan-2-yl)amino]ethyl]phenol
CID 82976841
5-methyl-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol
CID 82977725
4-chloro-2-[1-(N,3,5-trimethylanilino)ethyl]phenol
CID 82978959
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 114842869
4-chloro-2-[1-[methyl(oxan-4-yl)amino]ethyl]phenol
CID 82977582
4-chloro-2-[1-(N-ethyl-3-methylanilino)ethyl]phenol
CID 82982643
2-(1-aminopentyl)-4-chlorophenol
CID 155888158
2-(1-aminoethyl)-4-chlorophenol;hydrochloride
CID 146014077
4-chloro-2-[(1S)-1-(methylamino)ethyl]phenol
CID 94343743
3-(5-chloro-2-hydroxyphenyl)butanoic acid
CID 131360559

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol?
The IUPAC name of 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol (CID 82977822) is 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol.
What is the SMILES notation for 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol?
The canonical SMILES for 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol is CCC(C)CN(C)C(C)c1cc(Cl)ccc1O.
What is the InChIKey of 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol?
The InChIKey is HTHSVUPFMQWUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-5-10(2)9-16(4)11(3)13-8-12(15)6-7-14(13)17/h6-8,10-11,17H,5,9H2,1-4H3.
What are the key properties of 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol?
4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol has a molecular weight of 255.79 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-[methyl(2-methylbutyl)amino]ethyl]phenol is sourced from PubChem (CID 82977822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).