3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one

C17H16FN3O — CID 143059341

IUPAC3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one
SMILESCc1ccc(N)c(NCc2cc3c(F)cccc3[nH]c2=O)c1
InChIInChI=1S/C17H16FN3O/c1-10-5-6-14(19)16(7-10)20-9-11-8-12-13(18)3-2-4-15(12)21-17(11)22/h2-8,20H,9,19H2,1H3,(H,21,22)
InChIKeyKXQGJHBATRPGKP-UHFFFAOYSA-N
MW297.33 g/mol
LogP3.17
Rot. Bonds3

About 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one

3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one (PubChem CID 143059341) has the molecular formula C17H16FN3O and a molecular weight of 297.33 g/mol. Its IUPAC name is 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one
PubChem CID143059341
Molecular FormulaC17H16FN3O
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one
SMILESCc1ccc(N)c(NCc2cc3c(F)cccc3[nH]c2=O)c1
InChIInChI=1S/C17H16FN3O/c1-10-5-6-14(19)16(7-10)20-9-11-8-12-13(18)3-2-4-15(12)21-17(11)22/h2-8,20H,9,19H2,1H3,(H,21,22)
InChIKeyKXQGJHBATRPGKP-UHFFFAOYSA-N
XLogP3.17
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[(2-bromo-5-methylanilino)methyl]-1H-quinolin-2-one
CID 82745470
2-N-[(5-chloro-2-fluorophenyl)methyl]-4-methylbenzene-1,2-diamine
CID 115126354
3-[(2-chloro-5-methylanilino)methyl]-1H-quinolin-2-one
CID 107631320
4-fluoro-2-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
CID 115124154
1-N-[(2,4-dimethylphenyl)methyl]-3-fluorobenzene-1,2-diamine
CID 115127074
3-[(2,6-dimethylanilino)methyl]-6-methyl-1H-quinolin-2-one
CID 25318648
4-methyl-1-N-[(2-methyl-1H-indol-3-yl)methyl]benzene-1,2-diamine
CID 115125055
3-[(3-methylanilino)methyl]-1H-quinolin-2-one
CID 944018
3-[(2-hydroxyanilino)methyl]-7-methyl-1H-quinolin-2-one;hydrobromide
CID 171669839
N-[(2-ethylphenyl)methyl]-2-fluoro-5-methylaniline
CID 63422344
2-N-(2-aminoethyl)-4-methylbenzene-1,2-diamine
CID 23104425
4-chloro-2-N-[(3-methylphenyl)methyl]benzene-1,2-diamine
CID 113315630

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one?
The IUPAC name of 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one (CID 143059341) is 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one.
What is the SMILES notation for 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one?
The canonical SMILES for 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one is Cc1ccc(N)c(NCc2cc3c(F)cccc3[nH]c2=O)c1.
What is the InChIKey of 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one?
The InChIKey is KXQGJHBATRPGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O/c1-10-5-6-14(19)16(7-10)20-9-11-8-12-13(18)3-2-4-15(12)21-17(11)22/h2-8,20H,9,19H2,1H3,(H,21,22).
What are the key properties of 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one?
3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one has a molecular weight of 297.33 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-methylanilino)methyl]-5-fluoro-1H-quinolin-2-one is sourced from PubChem (CID 143059341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).