1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one

C14H22N2O3 — CID 82256526

IUPAC1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one
SMILESCCC(C(=O)c1ccc(N)cc1)N(CCO)CCO
InChIInChI=1S/C14H22N2O3/c1-2-13(16(7-9-17)8-10-18)14(19)11-3-5-12(15)6-4-11/h3-6,13,17-18H,2,7-10,15H2,1H3
InChIKeyXYKFTAREFAQYQN-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.52
Rot. Bonds8

About 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one

1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one (PubChem CID 82256526) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one.

Molecular Properties

Compound Name1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one
PubChem CID82256526
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one
SMILESCCC(C(=O)c1ccc(N)cc1)N(CCO)CCO
InChIInChI=1S/C14H22N2O3/c1-2-13(16(7-9-17)8-10-18)14(19)11-3-5-12(15)6-4-11/h3-6,13,17-18H,2,7-10,15H2,1H3
InChIKeyXYKFTAREFAQYQN-UHFFFAOYSA-N
XLogP0.52
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one?
The IUPAC name of 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one (CID 82256526) is 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one.
What is the SMILES notation for 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one?
The canonical SMILES for 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one is CCC(C(=O)c1ccc(N)cc1)N(CCO)CCO.
What is the InChIKey of 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one?
The InChIKey is XYKFTAREFAQYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-2-13(16(7-9-17)8-10-18)14(19)11-3-5-12(15)6-4-11/h3-6,13,17-18H,2,7-10,15H2,1H3.
What are the key properties of 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one?
1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one has a molecular weight of 266.34 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-2-[bis(2-hydroxyethyl)amino]butan-1-one is sourced from PubChem (CID 82256526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).