N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline

C16H18FNO — CID 115967998

IUPACN-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline
SMILESCOc1ccc(NCc2cc(F)ccc2C)cc1C
InChIInChI=1S/C16H18FNO/c1-11-4-5-14(17)9-13(11)10-18-15-6-7-16(19-3)12(2)8-15/h4-9,18H,10H2,1-3H3
InChIKeyJTBSDJSQTPRTEL-UHFFFAOYSA-N
MW259.32 g/mol
LogP4.06
Rot. Bonds4

About N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline

N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline (PubChem CID 115967998) has the molecular formula C16H18FNO and a molecular weight of 259.32 g/mol. Its IUPAC name is N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline.

Molecular Properties

Compound NameN-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline
PubChem CID115967998
Molecular FormulaC16H18FNO
Molecular Weight259.32 g/mol
Exact Mass259.14
IUPAC NameN-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline
SMILESCOc1ccc(NCc2cc(F)ccc2C)cc1C
InChIInChI=1S/C16H18FNO/c1-11-4-5-14(17)9-13(11)10-18-15-6-7-16(19-3)12(2)8-15/h4-9,18H,10H2,1-3H3
InChIKeyJTBSDJSQTPRTEL-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.32
LogP ≤ 54.06
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-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858
4-fluoro-N-[(5-fluoro-2-methoxyphenyl)methyl]aniline
CID 82131275
N-[(3-fluoro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 61059639
4-[(4-methoxy-3-methylanilino)methyl]benzene-1,2,3-triol
CID 103952978
ethane;2-(4-methoxy-3-methylanilino)ethanol
CID 142353980
N-[4-[(5-fluoro-2-methylphenyl)methylamino]-2-methylphenyl]acetamide
CID 103943723
4-fluoro-N-[(2-methoxy-5-methylphenyl)methyl]aniline
CID 43408473
N-[(2,5-dimethoxyphenyl)methyl]-3,4-dimethylaniline
CID 791602
N-[(2-chloro-4-fluorophenyl)methyl]-3,4-dimethylaniline
CID 28555155
N-[(2-bromo-5-fluorophenyl)methyl]-3-fluoro-4-methoxyaniline
CID 43380826
2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline
CID 103944246
N-[(5-fluoro-2-methylphenyl)methyl]-4-propylaniline
CID 105370804

Frequently Asked Questions

What is the IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline?
The IUPAC name of N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline (CID 115967998) is N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline.
What is the SMILES notation for N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline?
The canonical SMILES for N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline is COc1ccc(NCc2cc(F)ccc2C)cc1C.
What is the InChIKey of N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline?
The InChIKey is JTBSDJSQTPRTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO/c1-11-4-5-14(17)9-13(11)10-18-15-6-7-16(19-3)12(2)8-15/h4-9,18H,10H2,1-3H3.
What are the key properties of N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline?
N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline has a molecular weight of 259.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-methylphenyl)methyl]-4-methoxy-3-methylaniline is sourced from PubChem (CID 115967998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).