N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine

C12H17ClFNO — CID 115215056

IUPACN-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine
SMILESCCOc1ccc(CCNCCCl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-2-16-12-4-3-10(9-11(12)14)5-7-15-8-6-13/h3-4,9,15H,2,5-8H2,1H3
InChIKeySIHAQGXYXCHZHV-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.60
Rot. Bonds7

About N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine

N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine (PubChem CID 115215056) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine
PubChem CID115215056
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC NameN-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine
SMILESCCOc1ccc(CCNCCCl)cc1F
InChIInChI=1S/C12H17ClFNO/c1-2-16-12-4-3-10(9-11(12)14)5-7-15-8-6-13/h3-4,9,15H,2,5-8H2,1H3
InChIKeySIHAQGXYXCHZHV-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethoxy-3-fluorophenyl)ethylamino]ethanol
CID 98014591
2-(4-ethoxy-3-fluorophenyl)-N-(hydrazinylmethyl)ethanamine
CID 115261118
N'-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2,2-dimethylpropane-1,3-diamine
CID 115200177
3-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-2,2-dimethylpropanenitrile
CID 115234230
N-(2-chloroethyl)-4-ethoxy-3-fluoroaniline
CID 115214595
N-[[1-(aminomethyl)cyclopropyl]methyl]-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115244309
4-but-3-enyl-1-ethoxy-2-fluorobenzene
CID 58719105
N-[2-(4-ethoxy-3-fluorophenyl)ethyl]-2-sulfanylacetamide
CID 115167384
4-(3-bromopropyl)-1-ethoxy-2-fluorobenzene
CID 118847164
N'-[2-(4-ethoxy-3-methylphenyl)ethyl]ethane-1,2-diamine
CID 115195419
2-[2-(4-ethoxy-3-fluorophenyl)ethylamino]-3-methylbutan-1-ol
CID 115137706
N'-[2-(3-fluoro-4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 115195380

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine?
The IUPAC name of N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine (CID 115215056) is N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine is CCOc1ccc(CCNCCCl)cc1F.
What is the InChIKey of N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine?
The InChIKey is SIHAQGXYXCHZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-2-16-12-4-3-10(9-11(12)14)5-7-15-8-6-13/h3-4,9,15H,2,5-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine?
N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine has a molecular weight of 245.72 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine is sourced from PubChem (CID 115215056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).