N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide

C13H18Cl2N2O3 — CID 60632295

IUPACN-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O3/c1-9(18)17-5-4-16-7-10(19)8-20-11-2-3-12(14)13(15)6-11/h2-3,6,10,16,19H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyYWHXSFABEMSAMJ-UHFFFAOYSA-N
MW321.20 g/mol
LogP1.46
Rot. Bonds8

About N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide

N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide (PubChem CID 60632295) has the molecular formula C13H18Cl2N2O3 and a molecular weight of 321.20 g/mol. Its IUPAC name is N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
PubChem CID60632295
Molecular FormulaC13H18Cl2N2O3
Molecular Weight321.20 g/mol
Exact Mass320.07
IUPAC NameN-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
SMILESCC(=O)NCCNCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H18Cl2N2O3/c1-9(18)17-5-4-16-7-10(19)8-20-11-2-3-12(14)13(15)6-11/h2-3,6,10,16,19H,4-5,7-8H2,1H3,(H,17,18)
InChIKeyYWHXSFABEMSAMJ-UHFFFAOYSA-N
XLogP1.46
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.20
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938962
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209571
N-[2-(3,4-dichlorophenoxy)ethyl]acetamide
CID 51066305
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]acetamide
CID 60900938
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174321
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
4-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-3,3-dimethylbutan-1-ol
CID 106146498
(2S)-1-(3,4-dichlorophenoxy)-3-[2-[(5-propylpyrimidin-2-yl)amino]ethylamino]propan-2-ol
CID 7176696
1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
CID 106291336
(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
(2R)-1-(butylamino)-3-(4-chloro-3-methylphenoxy)propan-2-ol
CID 7013121

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide (CID 60632295) is N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide is CC(=O)NCCNCC(O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide?
The InChIKey is YWHXSFABEMSAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N2O3/c1-9(18)17-5-4-16-7-10(19)8-20-11-2-3-12(14)13(15)6-11/h2-3,6,10,16,19H,4-5,7-8H2,1H3,(H,17,18).
What are the key properties of N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide?
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide has a molecular weight of 321.20 g/mol, XLogP of 1.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide is sourced from PubChem (CID 60632295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).