N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine

C14H19F2NO2 — CID 114615687

IUPACN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C14H19F2NO2/c1-4-18-13-7-11(9-17-8-10(2)3)5-6-12(13)19-14(15)16/h5-7,14,17H,2,4,8-9H2,1,3H3
InChIKeyBPYFKISMEXGUSP-UHFFFAOYSA-N
MW271.31 g/mol
LogP3.35
Rot. Bonds8

About N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine

N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine (PubChem CID 114615687) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine
PubChem CID114615687
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC NameN-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CNCc1ccc(OC(F)F)c(OCC)c1
InChIInChI=1S/C14H19F2NO2/c1-4-18-13-7-11(9-17-8-10(2)3)5-6-12(13)19-14(15)16/h5-7,14,17H,2,4,8-9H2,1,3H3
InChIKeyBPYFKISMEXGUSP-UHFFFAOYSA-N
XLogP3.35
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-N-methylacetamide
CID 43214426
1-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylbutan-2-ol
CID 63678697
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methoxy-2-methylpropan-1-amine
CID 115656067
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropane-1,2-diol
CID 66169814
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclopentan-1-ol
CID 111114413
1-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]cyclohexan-1-ol
CID 52841333
1-cyclopropyl-2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]ethanol
CID 63294117
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594079
3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-2-methylpropanenitrile
CID 62646901
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 60999901
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methylprop-2-en-1-amine
CID 115574779

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine (CID 114615687) is N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine is C=C(C)CNCc1ccc(OC(F)F)c(OCC)c1.
What is the InChIKey of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine?
The InChIKey is BPYFKISMEXGUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-4-18-13-7-11(9-17-8-10(2)3)5-6-12(13)19-14(15)16/h5-7,14,17H,2,4,8-9H2,1,3H3.
What are the key properties of N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine?
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine has a molecular weight of 271.31 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 114615687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).