2-[1-(4-aminobutylamino)ethyl]-5-methylphenol

C13H22N2O — CID 60895616

IUPAC2-[1-(4-aminobutylamino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NCCCCN)c(O)c1
InChIInChI=1S/C13H22N2O/c1-10-5-6-12(13(16)9-10)11(2)15-8-4-3-7-14/h5-6,9,11,15-16H,3-4,7-8,14H2,1-2H3
InChIKeyHTWXYQGRKHRSHN-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.09
Rot. Bonds6

About 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol

2-[1-(4-aminobutylamino)ethyl]-5-methylphenol (PubChem CID 60895616) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(4-aminobutylamino)ethyl]-5-methylphenol
PubChem CID60895616
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name2-[1-(4-aminobutylamino)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NCCCCN)c(O)c1
InChIInChI=1S/C13H22N2O/c1-10-5-6-12(13(16)9-10)11(2)15-8-4-3-7-14/h5-6,9,11,15-16H,3-4,7-8,14H2,1-2H3
InChIKeyHTWXYQGRKHRSHN-UHFFFAOYSA-N
XLogP2.09
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(5-hydroxypentylamino)ethyl]-5-methylphenol
CID 107303108
2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol
CID 60893810
5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol
CID 104584212
2-[1-(3-methoxypropylamino)ethyl]-5-methylphenol
CID 43205159
2-[1-[4-(2-methoxyethoxy)butylamino]ethyl]-5-methylphenol
CID 104582144
3-[1-(2-hydroxy-4-methylphenyl)ethylamino]propanamide
CID 43553192
5-methyl-2-[1-[3-(2-methylpropoxy)propylamino]ethyl]phenol
CID 43205853
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol
CID 104581513
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methylphenol
CID 104582213
5-methyl-2-[1-[2-(2-methylpropoxy)ethylamino]ethyl]phenol
CID 104582004
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]acetic acid
CID 43135042
2-[1-[(2-hydroxyphenyl)methylamino]ethyl]-5-methylphenol
CID 104582169

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol (CID 60895616) is 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol is Cc1ccc(C(C)NCCCCN)c(O)c1.
What is the InChIKey of 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol?
The InChIKey is HTWXYQGRKHRSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-10-5-6-12(13(16)9-10)11(2)15-8-4-3-7-14/h5-6,9,11,15-16H,3-4,7-8,14H2,1-2H3.
What are the key properties of 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol?
2-[1-(4-aminobutylamino)ethyl]-5-methylphenol has a molecular weight of 222.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminobutylamino)ethyl]-5-methylphenol is sourced from PubChem (CID 60895616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).