2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide

C16H21ClN2O2 — CID 62074412

IUPAC2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(Cl)cc1C(C)NCC
InChIInChI=1S/C16H21ClN2O2/c1-5-9-19-16(20)12(4)21-15-8-7-13(17)10-14(15)11(3)18-6-2/h1,7-8,10-12,18H,6,9H2,2-4H3,(H,19,20)
InChIKeyDHWMFLAERBPYIU-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.53
Rot. Bonds7

About 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide

2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide (PubChem CID 62074412) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide
PubChem CID62074412
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Oc1ccc(Cl)cc1C(C)NCC
InChIInChI=1S/C16H21ClN2O2/c1-5-9-19-16(20)12(4)21-15-8-7-13(17)10-14(15)11(3)18-6-2/h1,7-8,10-12,18H,6,9H2,2-4H3,(H,19,20)
InChIKeyDHWMFLAERBPYIU-UHFFFAOYSA-N
XLogP2.53
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-propylpropanamide
CID 62392946
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]butanamide
CID 55132194
2-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]-N-methylpropanamide
CID 62392989
3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxybenzoic acid
CID 61320366
2-[2-(1-aminoethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 60879566
2-(2-ethoxy-4-formylphenoxy)-N-prop-2-ynylpropanamide
CID 43112291
2-(5-methyl-2-propan-2-ylphenoxy)-N-prop-2-ynylpropanamide
CID 134038041
2-(4-cyano-2-fluorophenoxy)-N-prop-2-ynylpropanamide
CID 113263499
N-ethyl-2-[4-methyl-2-[1-(propylamino)ethyl]phenoxy]propanamide
CID 43505214
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-(2-methoxyethyl)acetamide
CID 62072700
3-[3-chloro-4-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]oxyphenyl]prop-2-enoic acid
CID 76914643
3-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]propan-1-ol
CID 62073207

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide (CID 62074412) is 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Oc1ccc(Cl)cc1C(C)NCC.
What is the InChIKey of 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide?
The InChIKey is DHWMFLAERBPYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O2/c1-5-9-19-16(20)12(4)21-15-8-7-13(17)10-14(15)11(3)18-6-2/h1,7-8,10-12,18H,6,9H2,2-4H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide?
2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide has a molecular weight of 308.81 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-[1-(ethylamino)ethyl]phenoxy]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 62074412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).