4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride

C12H17ClF2N2O2 — CID 119320552

IUPAC4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O2.ClH/c13-10-4-3-9(8-11(10)14)18-7-6-16-12(17)2-1-5-15;/h3-4,8H,1-2,5-7,15H2,(H,16,17);1H
InChIKeyXGZVZXCJMPJWTQ-UHFFFAOYSA-N
MW294.73 g/mol
LogP1.62
Rot. Bonds7

About 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride

4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride (PubChem CID 119320552) has the molecular formula C12H17ClF2N2O2 and a molecular weight of 294.73 g/mol. Its IUPAC name is 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride.

Molecular Properties

Compound Name4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride
PubChem CID119320552
Molecular FormulaC12H17ClF2N2O2
Molecular Weight294.73 g/mol
Exact Mass294.09
IUPAC Name4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride
SMILESCl.NCCCC(=O)NCCOc1ccc(F)c(F)c1
InChIInChI=1S/C12H16F2N2O2.ClH/c13-10-4-3-9(8-11(10)14)18-7-6-16-12(17)2-1-5-15;/h3-4,8H,1-2,5-7,15H2,(H,16,17);1H
InChIKeyXGZVZXCJMPJWTQ-UHFFFAOYSA-N
XLogP1.62
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.73
LogP ≤ 51.62
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

N-[2-(3,4-difluorophenoxy)ethyl]pentanamide
CID 113102441
4-amino-N-[2-(4-chlorophenoxy)ethyl]butanamide;hydrochloride
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4-amino-N-[2-(3-chlorophenoxy)ethyl]butanamide;hydrochloride
CID 119295708
4-amino-N-[2-(3-bromophenoxy)ethyl]butanamide;hydrochloride
CID 119301997
4-amino-N-[4-(4-fluorophenoxy)butyl]butanamide
CID 119274703
N-(3-aminopropyl)-4-(3-fluorophenoxy)butanamide;hydrochloride
CID 119408050
3-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide;hydrochloride
CID 119287036
2-(3,4-difluorophenoxy)-N-(2-phenoxyethyl)acetamide
CID 35057390
3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride
CID 120500595
7-amino-N-[2-(4-bromophenoxy)ethyl]heptanamide
CID 119757498
N-[2-(3,4-difluorophenoxy)ethyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 113102492
4-chloro-N-[2-(4-chlorophenoxy)ethyl]butanamide
CID 82109522

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride?
The IUPAC name of 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride (CID 119320552) is 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride.
What is the SMILES notation for 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride?
The canonical SMILES for 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride is Cl.NCCCC(=O)NCCOc1ccc(F)c(F)c1.
What is the InChIKey of 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride?
The InChIKey is XGZVZXCJMPJWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O2.ClH/c13-10-4-3-9(8-11(10)14)18-7-6-16-12(17)2-1-5-15;/h3-4,8H,1-2,5-7,15H2,(H,16,17);1H.
What are the key properties of 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride?
4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride has a molecular weight of 294.73 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride is sourced from PubChem (CID 119320552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).