1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine

C14H19ClFNO — CID 113348932

IUPAC1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
SMILESC=C(C)COCCNC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNO/c1-10(2)9-18-7-6-17-11(3)13-5-4-12(16)8-14(13)15/h4-5,8,11,17H,1,6-7,9H2,2-3H3
InChIKeyHSUGPTRHIZPUGO-UHFFFAOYSA-N
MW271.76 g/mol
LogP3.72
Rot. Bonds7

About 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine

1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine (PubChem CID 113348932) has the molecular formula C14H19ClFNO and a molecular weight of 271.76 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
PubChem CID113348932
Molecular FormulaC14H19ClFNO
Molecular Weight271.76 g/mol
Exact Mass271.11
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine
SMILESC=C(C)COCCNC(C)c1ccc(F)cc1Cl
InChIInChI=1S/C14H19ClFNO/c1-10(2)9-18-7-6-17-11(3)13-5-4-12(16)8-14(13)15/h4-5,8,11,17H,1,6-7,9H2,2-3H3
InChIKeyHSUGPTRHIZPUGO-UHFFFAOYSA-N
XLogP3.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.76
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]amino]ethanol
CID 93286867
4-[1-(2-chloro-4-fluorophenyl)ethylamino]butan-2-ol
CID 64911537
2-chloro-N-[1-(2-chloro-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115891014
N-[2-(2-methylprop-2-enoxy)ethyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 115894123
N-[(1S)-1-(2-chloro-4-fluorophenyl)ethyl]-2-methylpropan-1-amine
CID 93281096
1-(2-chloro-4-fluorophenyl)-N-(2-ethylsulfonylethyl)ethanamine
CID 103780933
3-[1-(2-chloro-4-fluorophenyl)ethylamino]propane-1,2-diol
CID 66175056
1-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767797
1-(4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]propan-1-amine
CID 113258069
5-fluoro-2-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]phenol
CID 63828726
1-(2-chloro-4-fluorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]ethanamine
CID 112831587
N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-methoxypropan-2-amine
CID 43758401

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine (CID 113348932) is 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine is C=C(C)COCCNC(C)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine?
The InChIKey is HSUGPTRHIZPUGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClFNO/c1-10(2)9-18-7-6-17-11(3)13-5-4-12(16)8-14(13)15/h4-5,8,11,17H,1,6-7,9H2,2-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine?
1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine has a molecular weight of 271.76 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]ethanamine is sourced from PubChem (CID 113348932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).