2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol

C16H28N2O — CID 104582213

IUPAC2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol
SMILESCCC(C)N(C)CCNC(C)c1ccc(C)cc1O
InChIInChI=1S/C16H28N2O/c1-6-13(3)18(5)10-9-17-14(4)15-8-7-12(2)11-16(15)19/h7-8,11,13-14,17,19H,6,9-10H2,1-5H3
InChIKeyPAUSAHPXHINUOS-UHFFFAOYSA-N
MW264.41 g/mol
LogP3.08
Rot. Bonds7

About 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol

2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol (PubChem CID 104582213) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol
PubChem CID104582213
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol
SMILESCCC(C)N(C)CCNC(C)c1ccc(C)cc1O
InChIInChI=1S/C16H28N2O/c1-6-13(3)18(5)10-9-17-14(4)15-8-7-12(2)11-16(15)19/h7-8,11,13-14,17,19H,6,9-10H2,1-5H3
InChIKeyPAUSAHPXHINUOS-UHFFFAOYSA-N
XLogP3.08
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 53.08
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-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-fluorophenol
CID 104582209
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methoxyphenol
CID 104582210
N-[1-(2,4-dimethylphenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634705
2-[1-(4-aminobutylamino)ethyl]-5-methylphenol
CID 60895616
2-[1-(5-hydroxypentylamino)ethyl]-5-methylphenol
CID 107303108
3-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanamide
CID 43553192
2-[1-(3-methoxypropylamino)ethyl]-5-methylphenol
CID 43205159
5-methyl-2-[1-[2-(2-methylpropoxy)ethylamino]ethyl]phenol
CID 104582004
N-[1-(2,4-dimethylphenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 16776740
5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol
CID 104584212
N'-butan-2-yl-N-[1-(2-fluoro-4-methoxyphenyl)ethyl]-N'-methylethane-1,2-diamine
CID 103780751
2-[1-[(2-hydroxyphenyl)methylamino]ethyl]-5-methylphenol
CID 104582169

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol (CID 104582213) is 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol is CCC(C)N(C)CCNC(C)c1ccc(C)cc1O.
What is the InChIKey of 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol?
The InChIKey is PAUSAHPXHINUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-6-13(3)18(5)10-9-17-14(4)15-8-7-12(2)11-16(15)19/h7-8,11,13-14,17,19H,6,9-10H2,1-5H3.
What are the key properties of 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol?
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol has a molecular weight of 264.41 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol is sourced from PubChem (CID 104582213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).