N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine

C16H18ClFN2O — CID 143517949

IUPACN-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine
SMILESCCN(O)Cc1cccc(CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H18ClFN2O/c1-2-20(21)11-13-5-3-4-12(8-13)10-19-14-6-7-16(18)15(17)9-14/h3-9,19,21H,2,10-11H2,1H3
InChIKeyMBYDYNTUWQEQGS-UHFFFAOYSA-N
MW308.78 g/mol
LogP4.30
Rot. Bonds6

About N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine

N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine (PubChem CID 143517949) has the molecular formula C16H18ClFN2O and a molecular weight of 308.78 g/mol. Its IUPAC name is N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine.

Molecular Properties

Compound NameN-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine
PubChem CID143517949
Molecular FormulaC16H18ClFN2O
Molecular Weight308.78 g/mol
Exact Mass308.11
IUPAC NameN-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine
SMILESCCN(O)Cc1cccc(CNc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C16H18ClFN2O/c1-2-20(21)11-13-5-3-4-12(8-13)10-19-14-6-7-16(18)15(17)9-14/h3-9,19,21H,2,10-11H2,1H3
InChIKeyMBYDYNTUWQEQGS-UHFFFAOYSA-N
XLogP4.30
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]aniline
CID 39446920
4-chloro-N-[(3-chlorophenyl)methyl]-3-fluoroaniline
CID 43721513
N-[(4-chlorophenyl)methyl]-3-(diethylaminomethyl)aniline
CID 43435845
4-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-3-fluoroaniline
CID 81145480
N-[(3-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 81144106
2-[3-[(3-chloro-4-fluoroanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539538
N-[(3-chloro-4-fluorophenyl)methyl]-3-methoxyaniline
CID 81144109
4-tert-butyl-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 81143930
3-chloro-N-[(3,4-difluorophenyl)methyl]-4-methylaniline
CID 29045125
3-(diethylaminomethyl)-N-[(3-fluorophenyl)methyl]aniline
CID 43727006
3-(3-chloro-4-fluoroanilino)-N-[(3-methylphenyl)methyl]propanamide
CID 109019503
N-[(3-chloro-4-fluorophenyl)methyl]-3-(trifluoromethyl)aniline
CID 81143843

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine?
The IUPAC name of N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine (CID 143517949) is N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine.
What is the SMILES notation for N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine?
The canonical SMILES for N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine is CCN(O)Cc1cccc(CNc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine?
The InChIKey is MBYDYNTUWQEQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN2O/c1-2-20(21)11-13-5-3-4-12(8-13)10-19-14-6-7-16(18)15(17)9-14/h3-9,19,21H,2,10-11H2,1H3.
What are the key properties of N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine?
N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine has a molecular weight of 308.78 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chloro-4-fluoroanilino)methyl]phenyl]methyl]-N-ethylhydroxylamine is sourced from PubChem (CID 143517949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).