(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide

C15H23FN2O2 — CID 119803788

IUPAC(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
SMILESCOc1cccc(F)c1C(C)NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H23FN2O2/c1-9(18-14(19)13(17)15(2,3)4)12-10(16)7-6-8-11(12)20-5/h6-9,13H,17H2,1-5H3,(H,18,19)/t9?,13-/m1/s1
InChIKeyTVRKMRCFIKVDLU-WCRCJTMVSA-N
MW282.36 g/mol
LogP2.38
Rot. Bonds4

About (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide

(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide (PubChem CID 119803788) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
PubChem CID119803788
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
SMILESCOc1cccc(F)c1C(C)NC(=O)[C@@H](N)C(C)(C)C
InChIInChI=1S/C15H23FN2O2/c1-9(18-14(19)13(17)15(2,3)4)12-10(16)7-6-8-11(12)20-5/h6-9,13H,17H2,1-5H3,(H,18,19)/t9?,13-/m1/s1
InChIKeyTVRKMRCFIKVDLU-WCRCJTMVSA-N
XLogP2.38
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-N-[1-(2,6-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119716488
(2R)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119335139
3-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methylbutanamide;hydrochloride
CID 120501620
(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-phenylpropanamide
CID 119335132
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119803793
3-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propanamide;hydrochloride
CID 119335125
5-[1-(2-fluoro-6-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 119138916
2-[1-(2-fluoro-6-methoxyphenyl)ethylamino]acetamide
CID 115901891
methyl (2S)-2-amino-2-(2-fluoro-6-methoxyphenyl)acetate;hydrochloride
CID 171210665
1-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3-(2-hydroxyethyl)urea
CID 111474132
(2R)-2-amino-N-[1-(2,6-difluorophenyl)ethyl]propanamide;hydrochloride
CID 119285523
N-[1-(2-fluoro-6-methoxyphenyl)ethyl]propan-2-amine
CID 115705454

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide?
The IUPAC name of (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide (CID 119803788) is (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide is COc1cccc(F)c1C(C)NC(=O)[C@@H](N)C(C)(C)C.
What is the InChIKey of (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide?
The InChIKey is TVRKMRCFIKVDLU-WCRCJTMVSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-9(18-14(19)13(17)15(2,3)4)12-10(16)7-6-8-11(12)20-5/h6-9,13H,17H2,1-5H3,(H,18,19)/t9?,13-/m1/s1.
What are the key properties of (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide?
(2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide has a molecular weight of 282.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-(2-fluoro-6-methoxyphenyl)ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 119803788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).