3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide

C16H22FN3O — CID 81083740

IUPAC3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
SMILESCCC(CN)CC(=O)N(CC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H22FN3O/c1-3-12(9-18)8-16(21)20(4-2)11-14-6-5-13(10-19)7-15(14)17/h5-7,12H,3-4,8-9,11,18H2,1-2H3
InChIKeySRTVCFPXELYRGC-UHFFFAOYSA-N
MW291.37 g/mol
LogP2.42
Rot. Bonds7

About 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide

3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide (PubChem CID 81083740) has the molecular formula C16H22FN3O and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
PubChem CID81083740
Molecular FormulaC16H22FN3O
Molecular Weight291.37 g/mol
Exact Mass291.17
IUPAC Name3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
SMILESCCC(CN)CC(=O)N(CC)Cc1ccc(C#N)cc1F
InChIInChI=1S/C16H22FN3O/c1-3-12(9-18)8-16(21)20(4-2)11-14-6-5-13(10-19)7-15(14)17/h5-7,12H,3-4,8-9,11,18H2,1-2H3
InChIKeySRTVCFPXELYRGC-UHFFFAOYSA-N
XLogP2.42
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylhexanamide
CID 82850013
(2S)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylpentanamide
CID 61174450
(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methylbutanamide
CID 79012793
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methylpropanamide
CID 61265040
(2R)-2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide
CID 107568965
4-[[ethyl(2-ethylbutyl)amino]methyl]-3-fluorobenzonitrile
CID 60969380
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-methoxypropanamide
CID 112685872
2-amino-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-3-methoxypropanamide
CID 81083579
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(2-methoxyethylamino)acetamide
CID 79272052
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
2-(4-cyanophenyl)-N-ethyl-N-(2-ethylbutyl)acetamide
CID 62403845
N-[(4-cyano-2-fluorophenyl)methyl]-N-ethyl-2-(4-oxoquinazolin-3-yl)acetamide
CID 47047399

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide?
The IUPAC name of 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide (CID 81083740) is 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide?
The canonical SMILES for 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide is CCC(CN)CC(=O)N(CC)Cc1ccc(C#N)cc1F.
What is the InChIKey of 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide?
The InChIKey is SRTVCFPXELYRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O/c1-3-12(9-18)8-16(21)20(4-2)11-14-6-5-13(10-19)7-15(14)17/h5-7,12H,3-4,8-9,11,18H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide?
3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide has a molecular weight of 291.37 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylpentanamide is sourced from PubChem (CID 81083740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).