2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine

C16H25ClFNO — CID 115984227

IUPAC2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
SMILESCOCCNCC(Cc1cccc(F)c1Cl)CC(C)C
InChIInChI=1S/C16H25ClFNO/c1-12(2)9-13(11-19-7-8-20-3)10-14-5-4-6-15(18)16(14)17/h4-6,12-13,19H,7-11H2,1-3H3
InChIKeyKBRXIRGWUPSJGX-UHFFFAOYSA-N
MW301.83 g/mol
LogP3.92
Rot. Bonds9

About 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine

2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine (PubChem CID 115984227) has the molecular formula C16H25ClFNO and a molecular weight of 301.83 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
PubChem CID115984227
Molecular FormulaC16H25ClFNO
Molecular Weight301.83 g/mol
Exact Mass301.16
IUPAC Name2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
SMILESCOCCNCC(Cc1cccc(F)c1Cl)CC(C)C
InChIInChI=1S/C16H25ClFNO/c1-12(2)9-13(11-19-7-8-20-3)10-14-5-4-6-15(18)16(14)17/h4-6,12-13,19H,7-11H2,1-3H3
InChIKeyKBRXIRGWUPSJGX-UHFFFAOYSA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-fluorophenyl)methyl]-3-methoxy-N-(2-methoxyethyl)propan-1-amine
CID 103984662
2-benzyl-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 62725640
2-[(2,3-dichlorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 107309735
1-(2-chloro-3-fluorophenyl)-N,4-dimethylpentan-2-amine
CID 112653598
N'-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)propane-1,3-diamine
CID 113410553
[1-(2-chloro-3-fluorophenyl)-4-methylpentan-2-yl]hydrazine
CID 105198841
2-[(2,3-dichlorophenyl)methyl]-N-ethyl-4-methylpentan-1-amine
CID 107309635
2-[(5-bromothiophen-2-yl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine
CID 55111296
N-(2-methoxyethyl)-2-[(2-methoxy-5-methylphenyl)methyl]-4-methylpentan-1-amine
CID 62717677
1-(2-chloro-3-fluorophenyl)-5-methoxypentan-2-ol
CID 112653463
1-(2-chloro-3-fluorophenyl)-4-methyl-N-propylpentan-2-amine
CID 112653600
2-[(2-fluorophenyl)methyl]-N-(2-methoxyethyl)octan-1-amine
CID 63502143

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine (CID 115984227) is 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine is COCCNCC(Cc1cccc(F)c1Cl)CC(C)C.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine?
The InChIKey is KBRXIRGWUPSJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClFNO/c1-12(2)9-13(11-19-7-8-20-3)10-14-5-4-6-15(18)16(14)17/h4-6,12-13,19H,7-11H2,1-3H3.
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine?
2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine has a molecular weight of 301.83 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-4-methylpentan-1-amine is sourced from PubChem (CID 115984227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).