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

C13H22N2O2 — CID 60893810

IUPAC2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)NCCCCN)c(O)c1
InChIInChI=1S/C13H22N2O2/c1-10(15-8-4-3-7-14)12-6-5-11(17-2)9-13(12)16/h5-6,9-10,15-16H,3-4,7-8,14H2,1-2H3
InChIKeyOUIRJJQOXGAHFA-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.79
Rot. Bonds7

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

2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol (PubChem CID 60893810) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol
PubChem CID60893810
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol
SMILESCOc1ccc(C(C)NCCCCN)c(O)c1
InChIInChI=1S/C13H22N2O2/c1-10(15-8-4-3-7-14)12-6-5-11(17-2)9-13(12)16/h5-6,9-10,15-16H,3-4,7-8,14H2,1-2H3
InChIKeyOUIRJJQOXGAHFA-UHFFFAOYSA-N
XLogP1.79
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methoxyphenol
CID 107303120
2-[1-(butylamino)ethyl]-5-methoxyphenol
CID 43200995
2-[1-(3-aminopropylamino)ethyl]-4-methoxyphenol
CID 60889873
2-[1-(hex-5-ynylamino)ethyl]-5-methoxyphenol
CID 104583385
2-[1-(4-aminobutylamino)ethyl]-5-methylphenol
CID 60895616
N'-[1-(2-fluoro-4-methoxyphenyl)ethyl]propane-1,3-diamine
CID 60894649
5-methoxy-2-[1-(2-pyridin-4-ylethylamino)ethyl]phenol
CID 60903278
2-[1-[[(2S)-2-hydroxypropyl]amino]ethyl]-5-methoxyphenol
CID 104583670
2-[(3-aminopropylamino)-phenylmethyl]-5-methoxyphenol
CID 60889877
2-[1-(2-hydroxy-4-methoxyphenyl)ethylamino]acetamide
CID 43200366
2-[1-[2-[butan-2-yl(methyl)amino]ethylamino]ethyl]-5-methoxyphenol
CID 104582210
5-methoxy-2-[1-[(4-methoxyphenyl)methylamino]ethyl]phenol
CID 43201039

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol?
The IUPAC name of 2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol (CID 60893810) is 2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol.
What is the SMILES notation for 2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol?
The canonical SMILES for 2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol is COc1ccc(C(C)NCCCCN)c(O)c1.
What is the InChIKey of 2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol?
The InChIKey is OUIRJJQOXGAHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-10(15-8-4-3-7-14)12-6-5-11(17-2)9-13(12)16/h5-6,9-10,15-16H,3-4,7-8,14H2,1-2H3.
What are the key properties of 2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol?
2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol has a molecular weight of 238.33 g/mol, XLogP of 1.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-aminobutylamino)ethyl]-5-methoxyphenol is sourced from PubChem (CID 60893810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).