3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide

C12H16Cl2N2O3 — CID 54938962

IUPAC3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
SMILESNC(=O)CCNCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O3/c13-10-2-1-9(5-11(10)14)19-7-8(17)6-16-4-3-12(15)18/h1-2,5,8,16-17H,3-4,6-7H2,(H2,15,18)
InChIKeyBQBCKMGRKFHVOT-UHFFFAOYSA-N
MW307.18 g/mol
LogP1.20
Rot. Bonds8

About 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide

3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide (PubChem CID 54938962) has the molecular formula C12H16Cl2N2O3 and a molecular weight of 307.18 g/mol. Its IUPAC name is 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide.

Molecular Properties

Compound Name3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
PubChem CID54938962
Molecular FormulaC12H16Cl2N2O3
Molecular Weight307.18 g/mol
Exact Mass306.05
IUPAC Name3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
SMILESNC(=O)CCNCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O3/c13-10-2-1-9(5-11(10)14)19-7-8(17)6-16-4-3-12(15)18/h1-2,5,8,16-17H,3-4,6-7H2,(H2,15,18)
InChIKeyBQBCKMGRKFHVOT-UHFFFAOYSA-N
XLogP1.20
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 51.20
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

2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]acetamide
CID 60900938
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
CID 83209571
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174321
3-[[2-hydroxy-3-(4-methylphenoxy)propyl]amino]propanamide
CID 54938576
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385
N-[2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl]acetamide
CID 60632295
3-[[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide
CID 54938626
4-[[3-(2,6-dichlorophenoxy)-2-hydroxypropyl]amino]butanamide
CID 60908871
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
1-(3,4-dichlorophenoxy)-3-(3-methylbut-2-enylamino)propan-2-ol
CID 106188238
3-(3,4-dichlorophenoxy)propane-1,2-diol
CID 78931944
1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
CID 106291336

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide?
The IUPAC name of 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide (CID 54938962) is 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide.
What is the SMILES notation for 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide?
The canonical SMILES for 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide is NC(=O)CCNCC(O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide?
The InChIKey is BQBCKMGRKFHVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3/c13-10-2-1-9(5-11(10)14)19-7-8(17)6-16-4-3-12(15)18/h1-2,5,8,16-17H,3-4,6-7H2,(H2,15,18).
What are the key properties of 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide?
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide has a molecular weight of 307.18 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]propanamide is sourced from PubChem (CID 54938962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).