4-[bis(2-hydroxypropyl)amino]butyl acetate

C12H25NO4 — CID 172710153

IUPAC4-[bis(2-hydroxypropyl)amino]butyl acetate
SMILESCC(=O)OCCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C12H25NO4/c1-10(14)8-13(9-11(2)15)6-4-5-7-17-12(3)16/h10-11,14-15H,4-9H2,1-3H3
InChIKeyFDGXLLQFDSKQAM-UHFFFAOYSA-N
MW247.33 g/mol
LogP0.39
Rot. Bonds9

About 4-[bis(2-hydroxypropyl)amino]butyl acetate

4-[bis(2-hydroxypropyl)amino]butyl acetate (PubChem CID 172710153) has the molecular formula C12H25NO4 and a molecular weight of 247.33 g/mol. Its IUPAC name is 4-[bis(2-hydroxypropyl)amino]butyl acetate.

Molecular Properties

Compound Name4-[bis(2-hydroxypropyl)amino]butyl acetate
PubChem CID172710153
Molecular FormulaC12H25NO4
Molecular Weight247.33 g/mol
Exact Mass247.18
IUPAC Name4-[bis(2-hydroxypropyl)amino]butyl acetate
SMILESCC(=O)OCCCCN(CC(C)O)CC(C)O
InChIInChI=1S/C12H25NO4/c1-10(14)8-13(9-11(2)15)6-4-5-7-17-12(3)16/h10-11,14-15H,4-9H2,1-3H3
InChIKeyFDGXLLQFDSKQAM-UHFFFAOYSA-N
XLogP0.39
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[bis(2-hydroxypropyl)amino]butyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-hydroxyhexyl acetate;hydrate
CID 175237271
6-methylheptyl acetate
CID 175958030
11-acetyloxyundecyl acetate
CID 87784419
ethyl 2-amino-6-[bis(2-hydroxypropyl)amino]hexanoate
CID 173097881
2-[2-acetyloxyethyl-[3-[bis(2-acetyloxyethyl)amino]propyl]amino]ethyl acetate
CID 57261073
1-[3-[bis(2-methylpropyl)amino]propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19889997
1-[2-hydroxypropyl(octadecyl)amino]propan-2-ol;hydrochloride
CID 175112776
4-[carbamimidoyl(methyl)amino]butyl acetate
CID 54284937
1-[bis(3-aminopropyl)amino]propan-2-ol
CID 88627199
(2R)-6-[bis[(2R)-2-hydroxypropyl]amino]-N-[(3S)-7-[bis[(2R)-2-hydroxypropyl]amino]-2-oxoheptan-3-yl]-2-methylhexanamide
CID 118606214
1-[3-(didecylamino)propyl-(2-hydroxypropyl)amino]propan-2-ol
CID 19890026
3-[bis(prop-2-enyl)amino]propyl acetate
CID 87133425

Frequently Asked Questions

What is the IUPAC name of 4-[bis(2-hydroxypropyl)amino]butyl acetate?
The IUPAC name of 4-[bis(2-hydroxypropyl)amino]butyl acetate (CID 172710153) is 4-[bis(2-hydroxypropyl)amino]butyl acetate.
What is the SMILES notation for 4-[bis(2-hydroxypropyl)amino]butyl acetate?
The canonical SMILES for 4-[bis(2-hydroxypropyl)amino]butyl acetate is CC(=O)OCCCCN(CC(C)O)CC(C)O.
What is the InChIKey of 4-[bis(2-hydroxypropyl)amino]butyl acetate?
The InChIKey is FDGXLLQFDSKQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO4/c1-10(14)8-13(9-11(2)15)6-4-5-7-17-12(3)16/h10-11,14-15H,4-9H2,1-3H3.
What are the key properties of 4-[bis(2-hydroxypropyl)amino]butyl acetate?
4-[bis(2-hydroxypropyl)amino]butyl acetate has a molecular weight of 247.33 g/mol, XLogP of 0.39, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(2-hydroxypropyl)amino]butyl acetate is sourced from PubChem (CID 172710153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).