3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one

C20H24ClNO3 — CID 110177622

IUPAC3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCNCC(O)COc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C20H24ClNO3/c1-14-3-4-16(11-15(14)2)20(24)9-10-22-12-18(23)13-25-19-7-5-17(21)6-8-19/h3-8,11,18,22-23H,9-10,12-13H2,1-2H3
InChIKeyDDKXMHAOXPEGQM-UHFFFAOYSA-N
MW361.87 g/mol
LogP3.56
Rot. Bonds9

About 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one

3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one (PubChem CID 110177622) has the molecular formula C20H24ClNO3 and a molecular weight of 361.87 g/mol. Its IUPAC name is 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one
PubChem CID110177622
Molecular FormulaC20H24ClNO3
Molecular Weight361.87 g/mol
Exact Mass361.14
IUPAC Name3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCNCC(O)COc2ccc(Cl)cc2)cc1C
InChIInChI=1S/C20H24ClNO3/c1-14-3-4-16(11-15(14)2)20(24)9-10-22-12-18(23)13-25-19-7-5-17(21)6-8-19/h3-8,11,18,22-23H,9-10,12-13H2,1-2H3
InChIKeyDDKXMHAOXPEGQM-UHFFFAOYSA-N
XLogP3.56
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenoxy)-3-(3,3-dimethylbutylamino)propan-2-ol
CID 115581085
(2R)-1-(4-chlorophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 39359453
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propanamide
CID 54938576
(4-chlorophenyl)-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methanone
CID 70524382
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
1-[4-[3-(4-chlorophenoxy)-2-hydroxypropoxy]phenyl]ethanone
CID 11255678
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938962
1-[2-(4-chlorophenoxy)ethylamino]-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 22766037
ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 15578590
N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336
2-(4-chlorophenoxy)-1-(3,4-dimethylphenyl)ethanol
CID 105091612
(2R)-1-(3,4-dimethylanilino)-3-[4-[(2R)-3-(3,4-dimethylanilino)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 1362683

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one?
The IUPAC name of 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one (CID 110177622) is 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one.
What is the SMILES notation for 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one?
The canonical SMILES for 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one is Cc1ccc(C(=O)CCNCC(O)COc2ccc(Cl)cc2)cc1C.
What is the InChIKey of 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one?
The InChIKey is DDKXMHAOXPEGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO3/c1-14-3-4-16(11-15(14)2)20(24)9-10-22-12-18(23)13-25-19-7-5-17(21)6-8-19/h3-8,11,18,22-23H,9-10,12-13H2,1-2H3.
What are the key properties of 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one?
3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one has a molecular weight of 361.87 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chlorophenoxy)-2-hydroxypropyl]amino]-1-(3,4-dimethylphenyl)propan-1-one is sourced from PubChem (CID 110177622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).