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

C13H19ClF2N2O2 — CID 120500595

IUPAC3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride
SMILESCC(N)C(C)C(=O)NCCOc1ccc(F)c(F)c1.Cl
InChIInChI=1S/C13H18F2N2O2.ClH/c1-8(9(2)16)13(18)17-5-6-19-10-3-4-11(14)12(15)7-10;/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18);1H
InChIKeyIXTACWLTEKVMNK-UHFFFAOYSA-N
MW308.76 g/mol
LogP1.86
Rot. Bonds6

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

3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride (PubChem CID 120500595) has the molecular formula C13H19ClF2N2O2 and a molecular weight of 308.76 g/mol. Its IUPAC name is 3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride
PubChem CID120500595
Molecular FormulaC13H19ClF2N2O2
Molecular Weight308.76 g/mol
Exact Mass308.11
IUPAC Name3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride
SMILESCC(N)C(C)C(=O)NCCOc1ccc(F)c(F)c1.Cl
InChIInChI=1S/C13H18F2N2O2.ClH/c1-8(9(2)16)13(18)17-5-6-19-10-3-4-11(14)12(15)7-10;/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18);1H
InChIKeyIXTACWLTEKVMNK-UHFFFAOYSA-N
XLogP1.86
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 51.86
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

3-amino-N-[2-(3,5-dimethoxyphenoxy)ethyl]-2-methylbutanamide
CID 120502387
4-amino-N-[2-(3,4-difluorophenoxy)ethyl]butanamide;hydrochloride
CID 119320552
3-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-methylbutanamide;dihydrochloride
CID 120504370
1-[2-(3,4-difluorophenoxy)ethyl]-3-(4-propan-2-ylphenyl)urea
CID 112976375
N-[2-(3,4-difluorophenoxy)ethyl]pentanamide
CID 113102441
(2S)-2-amino-N-[2-(4-fluorophenoxy)ethyl]propanamide
CID 82679348
3-amino-N-[2-[(5-chloro-2-pyridinyl)oxy]ethyl]-2-methylbutanamide
CID 120504371
1-[2-(3,4-difluorophenoxy)ethyl]-3-(2,3,4-trifluorophenyl)urea
CID 112976455
1-[2-(3,4-difluorophenoxy)ethyl]-3-[[2-(hydroxymethyl)phenyl]methyl]urea
CID 111435092
2-(2-aminoethyl)-N-[2-(3,4-difluorophenoxy)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120631588
(2S,4S)-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylpiperidine-4-carboxamide;hydrochloride
CID 120631586
(2S)-2-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-methylbutanamide;hydrochloride
CID 119319094

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride?
The IUPAC name of 3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride (CID 120500595) is 3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride?
The canonical SMILES for 3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride is CC(N)C(C)C(=O)NCCOc1ccc(F)c(F)c1.Cl.
What is the InChIKey of 3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride?
The InChIKey is IXTACWLTEKVMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2.ClH/c1-8(9(2)16)13(18)17-5-6-19-10-3-4-11(14)12(15)7-10;/h3-4,7-9H,5-6,16H2,1-2H3,(H,17,18);1H.
What are the key properties of 3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride?
3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride has a molecular weight of 308.76 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-(3,4-difluorophenoxy)ethyl]-2-methylbutanamide;hydrochloride is sourced from PubChem (CID 120500595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).