4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide

C14H21FN2O — CID 81380915

IUPAC4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide
SMILESC[C@@H](NCCCC(=O)N(C)C)c1ccccc1F
InChIInChI=1S/C14H21FN2O/c1-11(12-7-4-5-8-13(12)15)16-10-6-9-14(18)17(2)3/h4-5,7-8,11,16H,6,9-10H2,1-3H3/t11-/m1/s1
InChIKeyROCAQJBMZATECA-LLVKDONJSA-N
MW252.33 g/mol
LogP2.34
Rot. Bonds6

About 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide

4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide (PubChem CID 81380915) has the molecular formula C14H21FN2O and a molecular weight of 252.33 g/mol. Its IUPAC name is 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide
PubChem CID81380915
Molecular FormulaC14H21FN2O
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide
SMILESC[C@@H](NCCCC(=O)N(C)C)c1ccccc1F
InChIInChI=1S/C14H21FN2O/c1-11(12-7-4-5-8-13(12)15)16-10-6-9-14(18)17(2)3/h4-5,7-8,11,16H,6,9-10H2,1-3H3/t11-/m1/s1
InChIKeyROCAQJBMZATECA-LLVKDONJSA-N
XLogP2.34
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-4-[[(1S)-1-phenylethyl]amino]butanamide
CID 63868541
3-[1-(2-fluorophenyl)ethylamino]propanoic acid
CID 43087232
N-[(1R)-1-(2-fluorophenyl)ethyl]-4-(propan-2-ylamino)butanamide
CID 81380845
N-[(1R)-1-(2-fluorophenyl)ethyl]heptan-1-amine
CID 81380794
3-[1-(4-bromo-2-fluorophenyl)ethylamino]-N,N-dimethylpropanamide
CID 82962909
N,N-dimethyl-4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butanamide
CID 81356992
N,N-dimethyl-4-[[(1S)-1-pyridin-4-ylethyl]amino]butanamide
CID 81410553
N-[1-(2-fluorophenyl)ethyl]-3-methoxypropan-1-amine
CID 43205059
tert-butyl 3-[[(1R)-1-(2-fluorophenyl)ethyl]amino]propanoate
CID 103257452
5-[[(1R)-1-(2-fluorophenyl)ethyl]amino]pentanenitrile
CID 81380757
2-[1-(2-fluorophenyl)ethylamino]acetamide
CID 16770602
tert-butyl N-ethyl-N-[3-[1-(2-fluorophenyl)ethylamino]propyl]carbamate
CID 107242692

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide?
The IUPAC name of 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide (CID 81380915) is 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide is C[C@@H](NCCCC(=O)N(C)C)c1ccccc1F.
What is the InChIKey of 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide?
The InChIKey is ROCAQJBMZATECA-LLVKDONJSA-N. The full InChI is InChI=1S/C14H21FN2O/c1-11(12-7-4-5-8-13(12)15)16-10-6-9-14(18)17(2)3/h4-5,7-8,11,16H,6,9-10H2,1-3H3/t11-/m1/s1.
What are the key properties of 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide?
4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide has a molecular weight of 252.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-(2-fluorophenyl)ethyl]amino]-N,N-dimethylbutanamide is sourced from PubChem (CID 81380915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).