2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide

C16H25ClN2O2 — CID 43277990

IUPAC2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide
SMILESCCCNCc1cc(Cl)ccc1OC(C)C(=O)NCCC
InChIInChI=1S/C16H25ClN2O2/c1-4-8-18-11-13-10-14(17)6-7-15(13)21-12(3)16(20)19-9-5-2/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyBAYNLKQGMBKYJD-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.13
Rot. Bonds9

About 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide

2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide (PubChem CID 43277990) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide.

Molecular Properties

Compound Name2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide
PubChem CID43277990
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide
SMILESCCCNCc1cc(Cl)ccc1OC(C)C(=O)NCCC
InChIInChI=1S/C16H25ClN2O2/c1-4-8-18-11-13-10-14(17)6-7-15(13)21-12(3)16(20)19-9-5-2/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3,(H,19,20)
InChIKeyBAYNLKQGMBKYJD-UHFFFAOYSA-N
XLogP3.13
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]-N-propylpropanamide
CID 43278038
2-[4-fluoro-2-(propylaminomethyl)phenoxy]-N-prop-2-ynylpropanamide
CID 107695888
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-methylpropanamide
CID 43277867
2-[2-(2-aminopropyl)-4-chlorophenoxy]-N-ethylpropanamide
CID 54929160
[(2S)-1-oxo-1-(propylamino)propan-2-yl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 8978186
2-[4-chloro-2-(methylaminomethyl)phenoxy]-N-prop-2-enylpropanamide
CID 60881074
2-(2,4-dichlorophenoxy)-N-nonylpropanamide
CID 4130170
2-(2,4-dichlorophenoxy)-N-dodecylpropanamide
CID 4582803
N-butan-2-yl-2-[4-chloro-2-(hydroxymethyl)phenoxy]propanamide
CID 43324858
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-propylpropanamide
CID 107698502
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
2-[4-methoxy-2-(propylaminomethyl)phenoxy]propanamide
CID 43276391

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide?
The IUPAC name of 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide (CID 43277990) is 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide.
What is the SMILES notation for 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide?
The canonical SMILES for 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide is CCCNCc1cc(Cl)ccc1OC(C)C(=O)NCCC.
What is the InChIKey of 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide?
The InChIKey is BAYNLKQGMBKYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-4-8-18-11-13-10-14(17)6-7-15(13)21-12(3)16(20)19-9-5-2/h6-7,10,12,18H,4-5,8-9,11H2,1-3H3,(H,19,20).
What are the key properties of 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide?
2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide has a molecular weight of 312.84 g/mol, XLogP of 3.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(propylaminomethyl)phenoxy]-N-propylpropanamide is sourced from PubChem (CID 43277990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).