N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine

C14H20BrF2NO2 — CID 60922644

IUPACN-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine
SMILESCCOc1cc(CNC(C)C)cc(Br)c1OCC(F)F
InChIInChI=1S/C14H20BrF2NO2/c1-4-19-12-6-10(7-18-9(2)3)5-11(15)14(12)20-8-13(16)17/h5-6,9,13,18H,4,7-8H2,1-3H3
InChIKeyZKSZMFSSUZPZLC-UHFFFAOYSA-N
MW352.22 g/mol
LogP3.99
Rot. Bonds8

About N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine

N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine (PubChem CID 60922644) has the molecular formula C14H20BrF2NO2 and a molecular weight of 352.22 g/mol. Its IUPAC name is N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine
PubChem CID60922644
Molecular FormulaC14H20BrF2NO2
Molecular Weight352.22 g/mol
Exact Mass351.06
IUPAC NameN-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine
SMILESCCOc1cc(CNC(C)C)cc(Br)c1OCC(F)F
InChIInChI=1S/C14H20BrF2NO2/c1-4-19-12-6-10(7-18-9(2)3)5-11(15)14(12)20-8-13(16)17/h5-6,9,13,18H,4,7-8H2,1-3H3
InChIKeyZKSZMFSSUZPZLC-UHFFFAOYSA-N
XLogP3.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-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

N-[[3-bromo-5-ethoxy-4-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 43626976
N-[[3-bromo-5-ethoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 60925434
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]propan-2-amine
CID 17155585
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-methoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057848
N-[[3,5-dibromo-4-(2-methylpentoxy)phenyl]methyl]propan-2-amine
CID 107742792
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
CID 17291995
3-[2-bromo-6-ethoxy-4-(methylaminomethyl)phenoxy]-1,1,1-trifluoropropan-2-ol
CID 63900624
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
3-[2-bromo-6-ethoxy-4-(ethylaminomethyl)phenoxy]propane-1,2-diol
CID 82850862
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211266
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17055344

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine (CID 60922644) is N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine is CCOc1cc(CNC(C)C)cc(Br)c1OCC(F)F.
What is the InChIKey of N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine?
The InChIKey is ZKSZMFSSUZPZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2NO2/c1-4-19-12-6-10(7-18-9(2)3)5-11(15)14(12)20-8-13(16)17/h5-6,9,13,18H,4,7-8H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine?
N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine has a molecular weight of 352.22 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2,2-difluoroethoxy)-5-ethoxyphenyl]methyl]propan-2-amine is sourced from PubChem (CID 60922644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).