4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide

C13H18F2N2O — CID 81079820

IUPAC4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
SMILESCC(CN)CC(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C13H18F2N2O/c1-9(8-16)4-13(18)17-3-2-10-5-11(14)7-12(15)6-10/h5-7,9H,2-4,8,16H2,1H3,(H,17,18)
InChIKeyYDWLQPBYCGPOTP-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.61
Rot. Bonds6

About 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide

4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide (PubChem CID 81079820) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
PubChem CID81079820
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide
SMILESCC(CN)CC(=O)NCCc1cc(F)cc(F)c1
InChIInChI=1S/C13H18F2N2O/c1-9(8-16)4-13(18)17-3-2-10-5-11(14)7-12(15)6-10/h5-7,9H,2-4,8,16H2,1H3,(H,17,18)
InChIKeyYDWLQPBYCGPOTP-UHFFFAOYSA-N
XLogP1.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-3-methyl-N-(2-phenylethyl)butanamide
CID 81070116
(2S)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-3,3-dimethylbutanamide
CID 62614363
4-amino-3-methyl-N-(2-pyridin-3-ylethyl)butanamide
CID 81075299
2-amino-N-[2-(3,5-difluorophenyl)ethyl]butanediamide
CID 55093625
(2R)-2-amino-N-[2-(3,5-difluorophenyl)ethyl]-4-methylpentanamide
CID 104903415
N-[2-(3,5-difluorophenyl)ethyl]-2-ethoxyacetamide
CID 62295850
4-amino-N-[2-(5-bromo-2-methylphenyl)ethyl]-3-methylbutanamide
CID 115156460
N-(3-amino-2-methylpropyl)-4-(3-fluorophenyl)-3-methylbutanamide
CID 119997569
4-amino-3-methyl-N-(2-methylsulfinylethyl)butanamide
CID 115739206
N-[2-(3,5-difluorophenyl)ethyl]-2-(prop-2-ynylamino)acetamide
CID 79271793
N-[2-(3,5-difluorophenyl)ethyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430826
methyl 2-[2-(3,5-difluorophenyl)ethylamino]-2-oxoacetate
CID 112617153

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide (CID 81079820) is 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide is CC(CN)CC(=O)NCCc1cc(F)cc(F)c1.
What is the InChIKey of 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is YDWLQPBYCGPOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-9(8-16)4-13(18)17-3-2-10-5-11(14)7-12(15)6-10/h5-7,9H,2-4,8,16H2,1H3,(H,17,18).
What are the key properties of 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide?
4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 256.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[2-(3,5-difluorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 81079820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).