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

C15H23ClFNO — CID 103041084

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
SMILESCCC(C)(CNCCOC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFNO/c1-4-15(2,11-18-7-8-19-3)10-12-5-6-14(17)13(16)9-12/h5-6,9,18H,4,7-8,10-11H2,1-3H3
InChIKeyOYNBDDLECZOXDQ-UHFFFAOYSA-N
MW287.81 g/mol
LogP3.67
Rot. Bonds8

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

2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine (PubChem CID 103041084) has the molecular formula C15H23ClFNO and a molecular weight of 287.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
PubChem CID103041084
Molecular FormulaC15H23ClFNO
Molecular Weight287.81 g/mol
Exact Mass287.15
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
SMILESCCC(C)(CNCCOC)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H23ClFNO/c1-4-15(2,11-18-7-8-19-3)10-12-5-6-14(17)13(16)9-12/h5-6,9,18H,4,7-8,10-11H2,1-3H3
InChIKeyOYNBDDLECZOXDQ-UHFFFAOYSA-N
XLogP3.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.81
LogP ≤ 53.67
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-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 62720244
2-[(3,4-difluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 82929889
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
2-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 62724025
2-[(4-chloro-3-fluorophenyl)methyl]-N-ethyl-2-methylbutan-1-amine
CID 114013897
2-[(5-chlorothiophen-2-yl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine
CID 62717993
N-tert-butyl-2-[(3-chloro-4-fluorophenyl)methyl]-2-methylpentan-1-amine
CID 103041062
N-(2-methoxyethyl)-2-methyl-2-[(1-methylpyrazol-4-yl)methyl]butan-1-amine
CID 62719344
1-(3-bromo-4-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 66036830
2-benzyl-N-(2-methoxyethyl)-2-methylpentan-1-amine
CID 62726236
2-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-N-propan-2-ylpentan-1-amine
CID 103041060
1-(4-chloro-2-fluorophenyl)-3-(2-methoxyethylamino)-2-methylpropan-2-ol
CID 114861733

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine (CID 103041084) is 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine is CCC(C)(CNCCOC)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
The InChIKey is OYNBDDLECZOXDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClFNO/c1-4-15(2,11-18-7-8-19-3)10-12-5-6-14(17)13(16)9-12/h5-6,9,18H,4,7-8,10-11H2,1-3H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine?
2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine has a molecular weight of 287.81 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbutan-1-amine is sourced from PubChem (CID 103041084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).