3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine

C12H16Cl2FNO — CID 106306268

IUPAC3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
SMILESFc1cc(CNCCCOCCCl)ccc1Cl
InChIInChI=1S/C12H16Cl2FNO/c13-4-7-17-6-1-5-16-9-10-2-3-11(14)12(15)8-10/h2-3,8,16H,1,4-7,9H2
InChIKeyIESSDRAHIUKRSE-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.21
Rot. Bonds8

About 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine

3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine (PubChem CID 106306268) has the molecular formula C12H16Cl2FNO and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
PubChem CID106306268
Molecular FormulaC12H16Cl2FNO
Molecular Weight280.17 g/mol
Exact Mass279.06
IUPAC Name3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
SMILESFc1cc(CNCCCOCCCl)ccc1Cl
InChIInChI=1S/C12H16Cl2FNO/c13-4-7-17-6-1-5-16-9-10-2-3-11(14)12(15)8-10/h2-3,8,16H,1,4-7,9H2
InChIKeyIESSDRAHIUKRSE-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.21
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

3-butoxy-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine
CID 115595668
3-(2-chloroethoxy)-N-[(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 106306235
N-[(4-chloro-3-fluorophenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 114024463
4-[[3-(2-chloroethoxy)propylamino]methyl]phenol
CID 106306165
N-[(4-chloro-3-fluorophenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63980598
3-butoxy-N-[(3,4-dichlorophenyl)methyl]propan-1-amine
CID 17207813
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
3-[[3-(2-chloroethoxy)propylamino]methyl]phenol
CID 106306226
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
3-(2-chloroethoxy)-N-[(2-fluorophenyl)methyl]propan-1-amine
CID 106306177
N-[(4-chloro-3-fluorophenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923213
N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
CID 106306137

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
The IUPAC name of 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine (CID 106306268) is 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine is Fc1cc(CNCCCOCCCl)ccc1Cl.
What is the InChIKey of 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
The InChIKey is IESSDRAHIUKRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2FNO/c13-4-7-17-6-1-5-16-9-10-2-3-11(14)12(15)8-10/h2-3,8,16H,1,4-7,9H2.
What are the key properties of 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine?
3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine has a molecular weight of 280.17 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethoxy)-N-[(4-chloro-3-fluorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 106306268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).