1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone

C19H31NO3 — CID 3417444

IUPAC1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CNC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C19H31NO3/c1-14(21)15-7-9-17(10-8-15)23-12-16(22)11-20-19(5,6)13-18(2,3)4/h7-10,16,20,22H,11-13H2,1-6H3
InChIKeyDTBHTBRIQWMLAA-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.43
Rot. Bonds8

About 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone

1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone (PubChem CID 3417444) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
PubChem CID3417444
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Name1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
SMILESCC(=O)c1ccc(OCC(O)CNC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C19H31NO3/c1-14(21)15-7-9-17(10-8-15)23-12-16(22)11-20-19(5,6)13-18(2,3)4/h7-10,16,20,22H,11-13H2,1-6H3
InChIKeyDTBHTBRIQWMLAA-UHFFFAOYSA-N
XLogP3.43
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone 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

1-[3-[(2S)-2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 26002455
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
CID 21237849
1-(3-methoxyphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol;hydrochloride
CID 2770265
4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]-N-[(E)-1H-indol-3-ylmethylideneamino]benzamide
CID 135719350
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]ethanone;hydrochloride
CID 2966544
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-N-ethylbenzamide
CID 129404987
1-[4-[(2R)-3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]phenyl]ethanone
CID 31263188
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
1-[4-(2-methylpropoxy)phenyl]ethanone
CID 2063678
1-(4-fluorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609743
1-[4-[2-hydroxy-3-(oxan-4-ylamino)propoxy]phenyl]ethanone;hydrochloride
CID 122714551

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone?
The IUPAC name of 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone (CID 3417444) is 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone.
What is the SMILES notation for 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone?
The canonical SMILES for 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone is CC(=O)c1ccc(OCC(O)CNC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone?
The InChIKey is DTBHTBRIQWMLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-14(21)15-7-9-17(10-8-15)23-12-16(22)11-20-19(5,6)13-18(2,3)4/h7-10,16,20,22H,11-13H2,1-6H3.
What are the key properties of 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone?
1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone has a molecular weight of 321.46 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone is sourced from PubChem (CID 3417444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).