(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide

C15H20FN3O — CID 82015909

IUPAC(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C15H20FN3O/c1-10(2)5-11(8-17)6-15(20)19-14-4-3-13(16)7-12(14)9-18/h3-4,7,10-11H,5-6,8,17H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyKAQVHFVPAQZQQT-NSHDSACASA-N
MW277.34 g/mol
LogP2.65
Rot. Bonds6

About (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide

(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide (PubChem CID 82015909) has the molecular formula C15H20FN3O and a molecular weight of 277.34 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide
PubChem CID82015909
Molecular FormulaC15H20FN3O
Molecular Weight277.34 g/mol
Exact Mass277.16
IUPAC Name(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide
SMILESCC(C)C[C@H](CN)CC(=O)Nc1ccc(F)cc1C#N
InChIInChI=1S/C15H20FN3O/c1-10(2)5-11(8-17)6-15(20)19-14-4-3-13(16)7-12(14)9-18/h3-4,7,10-11H,5-6,8,17H2,1-2H3,(H,19,20)/t11-/m0/s1
InChIKeyKAQVHFVPAQZQQT-NSHDSACASA-N
XLogP2.65
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyano-4-fluorophenyl)propanamide
CID 79952819
1-(2-cyano-4-fluorophenyl)-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 111926800
3-(aminomethyl)-N-(2-cyano-6-methoxyphenyl)-5-methylhexanamide
CID 107467787
N-(2-cyano-4-fluorophenyl)-3,3-dimethylbutanamide
CID 79953681
3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide
CID 107744282
4-amino-N-(2-cyano-4-fluorophenyl)-4-methylpentanamide
CID 82015813
4-amino-N-(4-bromo-2-cyanophenyl)-3-methylbutanamide
CID 82708856
N-(2-cyano-4-fluorophenyl)-3-sulfanylpropanamide
CID 107033592
3-(2-cyano-4-fluoroanilino)butanamide
CID 115684999
ethyl 4-(2-cyano-4-fluoroanilino)-4-oxobutanoate
CID 79952676
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
ethyl N-[1-[(2-cyano-4-fluorophenyl)carbamoylamino]-4-methylpentan-2-yl]carbamate
CID 78896128

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide (CID 82015909) is (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide is CC(C)C[C@H](CN)CC(=O)Nc1ccc(F)cc1C#N.
What is the InChIKey of (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide?
The InChIKey is KAQVHFVPAQZQQT-NSHDSACASA-N. The full InChI is InChI=1S/C15H20FN3O/c1-10(2)5-11(8-17)6-15(20)19-14-4-3-13(16)7-12(14)9-18/h3-4,7,10-11H,5-6,8,17H2,1-2H3,(H,19,20)/t11-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide?
(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide has a molecular weight of 277.34 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide is sourced from PubChem (CID 82015909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).