1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one

C16H26N2O4 — CID 177339167

IUPAC1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one
SMILESCC(=O)COCCOC(N)COc1cccc(CCCN)c1
InChIInChI=1S/C16H26N2O4/c1-13(19)11-20-8-9-21-16(18)12-22-15-6-2-4-14(10-15)5-3-7-17/h2,4,6,10,16H,3,5,7-9,11-12,17-18H2,1H3
InChIKeyGNVKVXHCECZMTI-UHFFFAOYSA-N
MW310.39 g/mol
LogP0.86
Rot. Bonds12

About 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one

1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one (PubChem CID 177339167) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one.

Molecular Properties

Compound Name1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one
PubChem CID177339167
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Name1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one
SMILESCC(=O)COCCOC(N)COc1cccc(CCCN)c1
InChIInChI=1S/C16H26N2O4/c1-13(19)11-20-8-9-21-16(18)12-22-15-6-2-4-14(10-15)5-3-7-17/h2,4,6,10,16H,3,5,7-9,11-12,17-18H2,1H3
InChIKeyGNVKVXHCECZMTI-UHFFFAOYSA-N
XLogP0.86
TPSA96.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one 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

3-[2-amino-2-[2-(2-oxopropoxy)ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 153336638
3-[2-amino-2-[2-[2-(methylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-methylbenzamide
CID 146528382
3-[2-amino-2-[2-[2-(but-2-ynylamino)-2-oxoethoxy]ethoxy]ethoxy]-N-(2-aminoethyl)benzamide
CID 153336620
ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
CID 176935151
3-[3-[(2R)-butan-2-yl]oxyphenyl]propan-1-amine
CID 141378858
3-[3-(3-aminopropyl)phenoxy]-3-methylbutan-2-one
CID 20605201
ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
2-[3-(2-ethylbutoxy)phenyl]ethanamine
CID 82922399
4-amino-5-[3-(4-amino-4-oxobutyl)phenoxy]pentanamide
CID 155707554
2-[3-(3-methylsulfonyloxypropyl)phenoxy]acetic acid
CID 87488256
3-[3-[(4-bromophenyl)methoxy]phenyl]propan-1-amine
CID 170867815
3-[2-amino-2-[2-[2-oxo-2-[2-[(E)-pent-2-enoxy]ethylamino]ethoxy]ethoxy]ethoxy]-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 156841690

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one?
The IUPAC name of 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one (CID 177339167) is 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one.
What is the SMILES notation for 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one?
The canonical SMILES for 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one is CC(=O)COCCOC(N)COc1cccc(CCCN)c1.
What is the InChIKey of 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one?
The InChIKey is GNVKVXHCECZMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-13(19)11-20-8-9-21-16(18)12-22-15-6-2-4-14(10-15)5-3-7-17/h2,4,6,10,16H,3,5,7-9,11-12,17-18H2,1H3.
What are the key properties of 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one?
1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one has a molecular weight of 310.39 g/mol, XLogP of 0.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-amino-2-[3-(3-aminopropyl)phenoxy]ethoxy]ethoxy]propan-2-one is sourced from PubChem (CID 177339167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).