N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine

C12H17F2NO2 — CID 58380817

IUPACN-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1cc(C)c(F)c(F)c1)OC
InChIInChI=1S/C12H17F2NO2/c1-8-4-9(5-10(13)12(8)14)6-15-7-11(16-2)17-3/h4-5,11,15H,6-7H2,1-3H3
InChIKeyYADOJQSPYJNTNE-UHFFFAOYSA-N
MW245.27 g/mol
LogP1.98
Rot. Bonds6

About N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine

N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine (PubChem CID 58380817) has the molecular formula C12H17F2NO2 and a molecular weight of 245.27 g/mol. Its IUPAC name is N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine
PubChem CID58380817
Molecular FormulaC12H17F2NO2
Molecular Weight245.27 g/mol
Exact Mass245.12
IUPAC NameN-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1cc(C)c(F)c(F)c1)OC
InChIInChI=1S/C12H17F2NO2/c1-8-4-9(5-10(13)12(8)14)6-15-7-11(16-2)17-3/h4-5,11,15H,6-7H2,1-3H3
InChIKeyYADOJQSPYJNTNE-UHFFFAOYSA-N
XLogP1.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(Benzylamino)acetaldehyde diethyl acetal
CID 521961
2,2-diethoxy-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 71521606
(2-Methoxy-1-methyl-ethyl)-(3-methyl-benzyl)-amine hydrobromide
CID 9549622
N-(2,6-difluorobenzyl)-1-methoxypropan-2-amine
CID 2851055
N-Benzyl-2,2-dimethoxyethan-1-amine
CID 276572
N-(2-fluorobenzyl)-2-methoxyethanamine
CID 3931060
(2-Methoxy-1-methyl-ethyl)-(3-methyl-benzyl)-amine
CID 2852613
N-(2,5-difluorobenzyl)-1-methoxypropan-2-amine
CID 3126331
N-(2-Phenylethyl)aminoacetaldehyde diethyl acetal
CID 523116
Benzyl-(2,2-dimethoxy-1-methyl-ethyl)-amine
CID 12293011
N-benzyl-2,2-dimethoxy-N-methylethanamine
CID 273620
(4-Fluorobenzyl)(2-methoxyethyl)amine
CID 3865760

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine (CID 58380817) is N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine is COC(CNCc1cc(C)c(F)c(F)c1)OC.
What is the InChIKey of N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine?
The InChIKey is YADOJQSPYJNTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO2/c1-8-4-9(5-10(13)12(8)14)6-15-7-11(16-2)17-3/h4-5,11,15H,6-7H2,1-3H3.
What are the key properties of N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine?
N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine has a molecular weight of 245.27 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluoro-5-methylphenyl)methyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 58380817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).