N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine

C13H19F2NO — CID 55088305

IUPACN-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCOc1ccc(F)cc1F
InChIInChI=1S/C13H19F2NO/c1-9(2)10(3)16-6-7-17-13-5-4-11(14)8-12(13)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyONQFIJVRRYGRDN-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.98
Rot. Bonds6

About N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine

N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine (PubChem CID 55088305) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine
PubChem CID55088305
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC NameN-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine
SMILESCC(C)C(C)NCCOc1ccc(F)cc1F
InChIInChI=1S/C13H19F2NO/c1-9(2)10(3)16-6-7-17-13-5-4-11(14)8-12(13)15/h4-5,8-10,16H,6-7H2,1-3H3
InChIKeyONQFIJVRRYGRDN-UHFFFAOYSA-N
XLogP2.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-N-[2-(2,4-difluorophenoxy)ethyl]ethanamine
CID 62572699
2-(2,4-difluorophenoxy)-N-methylethanamine;hydrochloride
CID 86262296
N-[2-(2,4-dichlorophenoxy)ethyl]-3-methylbutan-2-amine
CID 60690280
2-amino-N-[3-(2,4-difluorophenoxy)propyl]propanamide
CID 112509123
N-[2-(2,5-dimethylphenoxy)ethyl]-3-methylbutan-2-amine
CID 60690317
N-[2-(2,4-difluorophenoxy)ethyl]-2-methylbutan-2-amine
CID 62572855
1-[2-(2,4-difluorophenoxy)ethyl]-3-(3-hydroxybutyl)urea
CID 111337429
CID 89282398
CID 89282398
N-[2-(2,4-difluorophenoxy)ethyl]propanamide
CID 113102310
N-[2-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]propan-2-amine
CID 107303997
N-[2-(2,4-difluorophenoxy)ethyl]-1-[4-(tetrazol-1-yl)phenyl]ethanamine
CID 84589164
N-[2-(2,5-difluorophenyl)ethyl]-3-methylbutan-2-amine
CID 115726285

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine?
The IUPAC name of N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine (CID 55088305) is N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine.
What is the SMILES notation for N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine?
The canonical SMILES for N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine is CC(C)C(C)NCCOc1ccc(F)cc1F.
What is the InChIKey of N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine?
The InChIKey is ONQFIJVRRYGRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-9(2)10(3)16-6-7-17-13-5-4-11(14)8-12(13)15/h4-5,8-10,16H,6-7H2,1-3H3.
What are the key properties of N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine?
N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine has a molecular weight of 243.30 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-difluorophenoxy)ethyl]-3-methylbutan-2-amine is sourced from PubChem (CID 55088305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).