N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine

C14H21F2NO3 — CID 102977990

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCCOCC(F)F)cc1OC
InChIInChI=1S/C14H21F2NO3/c1-10(17-6-7-20-9-14(15)16)11-4-5-12(18-2)13(8-11)19-3/h4-5,8,10,14,17H,6-7,9H2,1-3H3
InChIKeyBHBXVTLJRANYIP-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.64
Rot. Bonds9

About N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine

N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine (PubChem CID 102977990) has the molecular formula C14H21F2NO3 and a molecular weight of 289.32 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine
PubChem CID102977990
Molecular FormulaC14H21F2NO3
Molecular Weight289.32 g/mol
Exact Mass289.15
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(C(C)NCCOCC(F)F)cc1OC
InChIInChI=1S/C14H21F2NO3/c1-10(17-6-7-20-9-14(15)16)11-4-5-12(18-2)13(8-11)19-3/h4-5,8,10,14,17H,6-7,9H2,1-3H3
InChIKeyBHBXVTLJRANYIP-UHFFFAOYSA-N
XLogP2.64
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropoxy)propan-1-amine
CID 43205840
2-[[(1S)-1-(3,4-dimethoxyphenyl)ethyl]amino]ethanol
CID 7242151
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-ethoxypropan-1-amine
CID 43196211
N-(2-ethoxyethyl)-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82994797
1-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methoxypropan-2-ol
CID 63928817
1-(3-fluoro-4-methoxyphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
CID 115894167
N'-[1-(3,4-dimethoxyphenyl)ethyl]propane-1,3-diamine
CID 60890070
1-(3,4-dimethoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 15808336
N-[1-(4-butoxy-3-methoxyphenyl)ethyl]propan-1-amine
CID 43279483
1-[2-methoxy-4-[1-(propylamino)ethyl]phenoxy]butan-2-ol
CID 60883043
N-[1-(3,4-dimethoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 62634707
4-[1-(2-ethoxyethylamino)ethyl]-2-methoxyphenol
CID 43590855

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine (CID 102977990) is N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine is COc1ccc(C(C)NCCOCC(F)F)cc1OC.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine?
The InChIKey is BHBXVTLJRANYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO3/c1-10(17-6-7-20-9-14(15)16)11-4-5-12(18-2)13(8-11)19-3/h4-5,8,10,14,17H,6-7,9H2,1-3H3.
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine?
N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine has a molecular weight of 289.32 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-1-(3,4-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 102977990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).