2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol

C18H30FNO — CID 107871890

IUPAC2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol
SMILESCC(C)CCN(CCC(C)C)C(C)c1ccc(F)cc1O
InChIInChI=1S/C18H30FNO/c1-13(2)8-10-20(11-9-14(3)4)15(5)17-7-6-16(19)12-18(17)21/h6-7,12-15,21H,8-11H2,1-5H3
InChIKeyHIHIVVLNACYWEC-UHFFFAOYSA-N
MW295.44 g/mol
LogP4.99
Rot. Bonds8

About 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol

2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol (PubChem CID 107871890) has the molecular formula C18H30FNO and a molecular weight of 295.44 g/mol. Its IUPAC name is 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol
PubChem CID107871890
Molecular FormulaC18H30FNO
Molecular Weight295.44 g/mol
Exact Mass295.23
IUPAC Name2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol
SMILESCC(C)CCN(CCC(C)C)C(C)c1ccc(F)cc1O
InChIInChI=1S/C18H30FNO/c1-13(2)8-10-20(11-9-14(3)4)15(5)17-7-6-16(19)12-18(17)21/h6-7,12-15,21H,8-11H2,1-5H3
InChIKeyHIHIVVLNACYWEC-UHFFFAOYSA-N
XLogP4.99
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.44
LogP ≤ 54.99
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

2-[1-(dibutylamino)ethyl]-5-fluorophenol
CID 82974153
2-[(2-amino-2-oxoethyl)-[1-(4-fluoro-2-hydroxyphenyl)ethyl]amino]acetamide
CID 82979371
2-[1-[butan-2-yl(methyl)amino]ethyl]-5-fluorophenol
CID 82977411
3-[1-(4-fluoro-2-hydroxyphenyl)ethyl-propan-2-ylamino]propanoic acid
CID 65058577
2-[1-(4-fluoro-2-hydroxyphenyl)ethyl-methylamino]acetamide
CID 82977734
5-fluoro-2-[1-(6-methylheptan-2-ylamino)ethyl]phenol
CID 63066533
5-fluoro-2-[1-(4-methoxy-N-methylanilino)ethyl]phenol
CID 82978158
5-fluoro-2-[1-(pentan-2-ylamino)ethyl]phenol
CID 63066523
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-fluorophenol
CID 104582209
1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 114059957
5-fluoro-2-[1-(1-hydroxypropan-2-ylamino)ethyl]phenol
CID 63066726
5-fluoro-2-[1-(propylamino)ethyl]phenol
CID 63064581

Frequently Asked Questions

What is the IUPAC name of 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol?
The IUPAC name of 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol (CID 107871890) is 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol.
What is the SMILES notation for 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol?
The canonical SMILES for 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol is CC(C)CCN(CCC(C)C)C(C)c1ccc(F)cc1O.
What is the InChIKey of 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol?
The InChIKey is HIHIVVLNACYWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FNO/c1-13(2)8-10-20(11-9-14(3)4)15(5)17-7-6-16(19)12-18(17)21/h6-7,12-15,21H,8-11H2,1-5H3.
What are the key properties of 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol?
2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol has a molecular weight of 295.44 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[bis(3-methylbutyl)amino]ethyl]-5-fluorophenol is sourced from PubChem (CID 107871890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).