N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline

C16H17ClFNO — CID 114452686

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline
SMILESCCOc1ccc(NCc2cc(F)cc(Cl)c2)c(C)c1
InChIInChI=1S/C16H17ClFNO/c1-3-20-15-4-5-16(11(2)6-15)19-10-12-7-13(17)9-14(18)8-12/h4-9,19H,3,10H2,1-2H3
InChIKeyLQJSWTVBQPBKHZ-UHFFFAOYSA-N
MW293.77 g/mol
LogP4.80
Rot. Bonds5

About N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline

N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline (PubChem CID 114452686) has the molecular formula C16H17ClFNO and a molecular weight of 293.77 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline
PubChem CID114452686
Molecular FormulaC16H17ClFNO
Molecular Weight293.77 g/mol
Exact Mass293.10
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline
SMILESCCOc1ccc(NCc2cc(F)cc(Cl)c2)c(C)c1
InChIInChI=1S/C16H17ClFNO/c1-3-20-15-4-5-16(11(2)6-15)19-10-12-7-13(17)9-14(18)8-12/h4-9,19H,3,10H2,1-2H3
InChIKeyLQJSWTVBQPBKHZ-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-ethoxy-2-methylanilino)methyl]phenyl]methanol
CID 110006558
N-[[4-(difluoromethyl)phenyl]methyl]-4-ethoxy-2-methylaniline
CID 115523834
4-ethoxy-2-methyl-N-[(3-methylphenyl)methyl]aniline
CID 54865409
4-ethoxy-N-[(2-fluorophenyl)methyl]-2-methylaniline
CID 54865374
4-ethoxy-N-[(3-methoxyphenyl)methyl]-2-methylaniline
CID 60936145
N-[(3-chloro-5-fluorophenyl)methyl]-4-propoxyaniline
CID 114452826
4-chloro-N-[(3-chloro-5-fluorophenyl)methyl]-2-iodoaniline
CID 107632533
2-bromo-4-[(4-ethoxy-2-methylanilino)methyl]phenol
CID 60962099
4-ethoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-methylaniline
CID 114936663
N-[(3,5-difluorophenyl)methyl]-2-ethoxy-4-methylaniline
CID 106528416
3-bromo-5-chloro-N-[(3,5-difluorophenyl)methyl]-2-ethoxyaniline
CID 106528343
N-[(3-cyclopropylphenyl)methyl]-4-ethoxy-2-methylaniline
CID 79970343

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline (CID 114452686) is N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline is CCOc1ccc(NCc2cc(F)cc(Cl)c2)c(C)c1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline?
The InChIKey is LQJSWTVBQPBKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFNO/c1-3-20-15-4-5-16(11(2)6-15)19-10-12-7-13(17)9-14(18)8-12/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline?
N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline has a molecular weight of 293.77 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-4-ethoxy-2-methylaniline is sourced from PubChem (CID 114452686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).