2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide

C14H21FN2O — CID 76893522

IUPAC2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide
SMILESCc1ccc(CNC(=O)C(N)C(C)(C)C)cc1F
InChIInChI=1S/C14H21FN2O/c1-9-5-6-10(7-11(9)15)8-17-13(18)12(16)14(2,3)4/h5-7,12H,8,16H2,1-4H3,(H,17,18)
InChIKeyDDJQMZGITKXOJC-UHFFFAOYSA-N
MW252.33 g/mol
LogP2.12
Rot. Bonds3

About 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide

2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide (PubChem CID 76893522) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide
PubChem CID76893522
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide
SMILESCc1ccc(CNC(=O)C(N)C(C)(C)C)cc1F
InChIInChI=1S/C14H21FN2O/c1-9-5-6-10(7-11(9)15)8-17-13(18)12(16)14(2,3)4/h5-7,12H,8,16H2,1-4H3,(H,17,18)
InChIKeyDDJQMZGITKXOJC-UHFFFAOYSA-N
XLogP2.12
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[[3-fluoro-4-(hydroxymethyl)phenyl]methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119744889
(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
(2S,3S)-2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3-methylpentanamide
CID 61155382
6-amino-N-[(3-fluoro-4-methylphenyl)methyl]-2-methylheptanamide
CID 65292863
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119697509
(2R)-2-amino-N-[(4-bromophenyl)methyl]-3,3-dimethylbutanamide
CID 103928385
3-[[(2-amino-3,3-dimethylbutanoyl)amino]methyl]benzoic acid
CID 76894229
2,4-dibromo-N-[(3-fluoro-4-methylphenyl)methyl]butanamide
CID 118207534
2-amino-2-ethyl-N-[(3-fluoro-4-methylphenyl)methyl]butanamide
CID 79809845
(2S)-2-amino-3,3-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide;hydrochloride
CID 119679736
(2S)-2-amino-N-[(2,4-difluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119708034
(2S)-2-amino-3,3-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 61260128

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide?
The IUPAC name of 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide (CID 76893522) is 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide.
What is the SMILES notation for 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide?
The canonical SMILES for 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide is Cc1ccc(CNC(=O)C(N)C(C)(C)C)cc1F.
What is the InChIKey of 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide?
The InChIKey is DDJQMZGITKXOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-9-5-6-10(7-11(9)15)8-17-13(18)12(16)14(2,3)4/h5-7,12H,8,16H2,1-4H3,(H,17,18).
What are the key properties of 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide?
2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide has a molecular weight of 252.33 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-fluoro-4-methylphenyl)methyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 76893522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).