3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide

C16H14FN3O — CID 61102742

IUPAC3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide
SMILESCc1c(N)cc(C(=O)NCc2cccc(C#N)c2)cc1F
InChIInChI=1S/C16H14FN3O/c1-10-14(17)6-13(7-15(10)19)16(21)20-9-12-4-2-3-11(5-12)8-18/h2-7H,9,19H2,1H3,(H,20,21)
InChIKeyIQLNYZZCZOBMHT-UHFFFAOYSA-N
MW283.31 g/mol
LogP2.52
Rot. Bonds3

About 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide

3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide (PubChem CID 61102742) has the molecular formula C16H14FN3O and a molecular weight of 283.31 g/mol. Its IUPAC name is 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide
PubChem CID61102742
Molecular FormulaC16H14FN3O
Molecular Weight283.31 g/mol
Exact Mass283.11
IUPAC Name3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide
SMILESCc1c(N)cc(C(=O)NCc2cccc(C#N)c2)cc1F
InChIInChI=1S/C16H14FN3O/c1-10-14(17)6-13(7-15(10)19)16(21)20-9-12-4-2-3-11(5-12)8-18/h2-7H,9,19H2,1H3,(H,20,21)
InChIKeyIQLNYZZCZOBMHT-UHFFFAOYSA-N
XLogP2.52
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-N-[(3-cyanophenyl)methyl]benzamide
CID 61103321
3-amino-N-[(3-cyanophenyl)methyl]-2-methylbenzamide
CID 61101981
2-amino-N-[(3-cyanophenyl)methyl]-6-methylbenzamide
CID 61102170
3-bromo-N-[(3-cyanophenyl)methyl]-5-methylbenzamide
CID 104851511
5-amino-N-[(3-cyanophenyl)methyl]-2,4-dimethylbenzamide
CID 102705125
N-[(3-cyanophenyl)methyl]-2,6-difluoro-3-methylbenzamide
CID 82797784
N-[(3-cyanophenyl)methyl]-5-methylfuran-3-carboxamide
CID 114820614
3-amino-N-[(3-cyanophenyl)methyl]-2,5-difluorobenzamide
CID 107120616
N-[(3-cyanophenyl)methyl]-4-hydroxy-3-methylbenzamide
CID 103951763
2-amino-6-chloro-N-[(3-cyanophenyl)methyl]pyridine-4-carboxamide
CID 62314787
N-[(3-cyanophenyl)methyl]-4-sulfanylbenzamide
CID 107028201
2-bromo-N-[(3-cyanophenyl)methyl]-3-methylbenzamide
CID 103853121

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide (CID 61102742) is 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide is Cc1c(N)cc(C(=O)NCc2cccc(C#N)c2)cc1F.
What is the InChIKey of 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide?
The InChIKey is IQLNYZZCZOBMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O/c1-10-14(17)6-13(7-15(10)19)16(21)20-9-12-4-2-3-11(5-12)8-18/h2-7H,9,19H2,1H3,(H,20,21).
What are the key properties of 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide?
3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide has a molecular weight of 283.31 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-cyanophenyl)methyl]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 61102742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).