1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine

C13H20ClFN2O — CID 114843150

IUPAC1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
SMILESCOCCCN(C)C(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C13H20ClFN2O/c1-17(6-3-7-18-2)13(9-16)11-5-4-10(14)8-12(11)15/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyZQFMVUUDYSVNSC-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.45
Rot. Bonds7

About 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine

1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine (PubChem CID 114843150) has the molecular formula C13H20ClFN2O and a molecular weight of 274.77 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
PubChem CID114843150
Molecular FormulaC13H20ClFN2O
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
SMILESCOCCCN(C)C(CN)c1ccc(Cl)cc1F
InChIInChI=1S/C13H20ClFN2O/c1-17(6-3-7-18-2)13(9-16)11-5-4-10(14)8-12(11)15/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyZQFMVUUDYSVNSC-UHFFFAOYSA-N
XLogP2.45
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 114842967
1-(2-bromo-5-chlorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 66158220
1-(4-chloro-2-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 114842824
1-(2-bromo-5-chlorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 66158412
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 114842869
1-(3,5-dimethylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 62984275
1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
N-[(4-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842949
1-(4-chloro-2-fluorophenyl)-N-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 114843084
1-(4-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842933
1-(2,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271035
N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842951

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine (CID 114843150) is 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine is COCCCN(C)C(CN)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
The InChIKey is ZQFMVUUDYSVNSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O/c1-17(6-3-7-18-2)13(9-16)11-5-4-10(14)8-12(11)15/h4-5,8,13H,3,6-7,9,16H2,1-2H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine?
1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine has a molecular weight of 274.77 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 114843150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).