1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol

C8H20N2O2 — CID 57194430

IUPAC1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol
SMILESCC(O)N(CCCCN)C(C)O
InChIInChI=1S/C8H20N2O2/c1-7(11)10(8(2)12)6-4-3-5-9/h7-8,11-12H,3-6,9H2,1-2H3
InChIKeyHQTXWMJRKPOMLS-UHFFFAOYSA-N
MW176.26 g/mol
LogP-0.30
Rot. Bonds6

About 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol

1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol (PubChem CID 57194430) has the molecular formula C8H20N2O2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol
PubChem CID57194430
Molecular FormulaC8H20N2O2
Molecular Weight176.26 g/mol
Exact Mass176.15
IUPAC Name1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol
SMILESCC(O)N(CCCCN)C(C)O
InChIInChI=1S/C8H20N2O2/c1-7(11)10(8(2)12)6-4-3-5-9/h7-8,11-12H,3-6,9H2,1-2H3
InChIKeyHQTXWMJRKPOMLS-UHFFFAOYSA-N
XLogP-0.30
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[5-aminopentyl(1-hydroxyethyl)amino]ethanol
CID 87634485
1-[12-aminododecyl(1-hydroxyethyl)amino]ethanol
CID 54281081
N',N'-di(propan-2-yl)butane-1,4-diamine
CID 15365351
N',N'-bis(1-aminoethyl)butane-1,4-diamine
CID 87162655
3-[bis(1-hydroxyethyl)amino]propan-1-ol
CID 57254428
N',N'-bis(1-aminopropyl)butane-1,4-diamine
CID 87162355
propane-1,3-diamine;bis(propan-2-ol)
CID 87899449
acetic acid;1-[2-(2-aminoethylamino)ethyl-(1-hydroxyethyl)amino]ethanol
CID 19091199
1-[1-hydroxyethyl(octyl)amino]ethanol;phosphoric acid
CID 88660637
CID 87308187
CID 87308187
N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 16748474
1-[2-(2-aminoethylamino)ethyl-(1,2-diaminoethyl)amino]ethanol
CID 87930243

Frequently Asked Questions

What is the IUPAC name of 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol?
The IUPAC name of 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol (CID 57194430) is 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol?
The canonical SMILES for 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol is CC(O)N(CCCCN)C(C)O.
What is the InChIKey of 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol?
The InChIKey is HQTXWMJRKPOMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O2/c1-7(11)10(8(2)12)6-4-3-5-9/h7-8,11-12H,3-6,9H2,1-2H3.
What are the key properties of 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol?
1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol has a molecular weight of 176.26 g/mol, XLogP of -0.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-aminobutyl(1-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 57194430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).