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

C12H16Cl2N2O4 — CID 83209571

IUPAC2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
SMILESNC(=O)OCCNCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O4/c13-10-2-1-9(5-11(10)14)20-7-8(17)6-16-3-4-19-12(15)18/h1-2,5,8,16-17H,3-4,6-7H2,(H2,15,18)
InChIKeyZEDNZUCKCRYBJZ-UHFFFAOYSA-N
MW323.18 g/mol
LogP1.42
Rot. Bonds8

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

2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate (PubChem CID 83209571) has the molecular formula C12H16Cl2N2O4 and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
PubChem CID83209571
Molecular FormulaC12H16Cl2N2O4
Molecular Weight323.18 g/mol
Exact Mass322.05
IUPAC Name2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate
SMILESNC(=O)OCCNCC(O)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H16Cl2N2O4/c13-10-2-1-9(5-11(10)14)20-7-8(17)6-16-3-4-19-12(15)18/h1-2,5,8,16-17H,3-4,6-7H2,(H2,15,18)
InChIKeyZEDNZUCKCRYBJZ-UHFFFAOYSA-N
XLogP1.42
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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]acetamide
CID 60900938
3-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]-2-hydroxypropanamide
CID 106174321
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
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl carbamate
CID 175188468
(2S)-1-(4-chloro-3-methylphenoxy)-3-(2-methoxyethylamino)propan-2-ol
CID 39372938
1-(4-chloro-3-methylphenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585716
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
4-[2-hydroxy-3-(2-methoxyethylamino)propoxy]benzamide
CID 115475945

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate?
The IUPAC name of 2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate (CID 83209571) is 2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate is NC(=O)OCCNCC(O)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate?
The InChIKey is ZEDNZUCKCRYBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O4/c13-10-2-1-9(5-11(10)14)20-7-8(17)6-16-3-4-19-12(15)18/h1-2,5,8,16-17H,3-4,6-7H2,(H2,15,18).
What are the key properties of 2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate?
2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate has a molecular weight of 323.18 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-dichlorophenoxy)-2-hydroxypropyl]amino]ethyl carbamate is sourced from PubChem (CID 83209571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).