4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide

C16H25FN2O2 — CID 115955089

IUPAC4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide
SMILESCC(C)NCc1cccc(F)c1OCCCC(=O)N(C)C
InChIInChI=1S/C16H25FN2O2/c1-12(2)18-11-13-7-5-8-14(17)16(13)21-10-6-9-15(20)19(3)4/h5,7-8,12,18H,6,9-11H2,1-4H3
InChIKeyDPBSBLWMJTXKEZ-UHFFFAOYSA-N
MW296.39 g/mol
LogP2.57
Rot. Bonds8

About 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide

4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide (PubChem CID 115955089) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide
PubChem CID115955089
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Name4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide
SMILESCC(C)NCc1cccc(F)c1OCCCC(=O)N(C)C
InChIInChI=1S/C16H25FN2O2/c1-12(2)18-11-13-7-5-8-14(17)16(13)21-10-6-9-15(20)19(3)4/h5,7-8,12,18H,6,9-11H2,1-4H3
InChIKeyDPBSBLWMJTXKEZ-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-6-(hydroxymethyl)phenoxy]-N,N-dimethylbutanamide
CID 112613189
N-[(3-fluoro-2-heptoxyphenyl)methyl]propan-2-amine
CID 115954986
N,N-dimethyl-4-[2-methyl-6-(methylaminomethyl)phenoxy]butanamide
CID 112608394
2-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N-(2-methylpropyl)acetamide
CID 115955069
5-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylpentanenitrile
CID 115955004
methyl 4-[2-fluoro-6-(methylaminomethyl)phenoxy]butanoate
CID 112608740
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
N-[[3-fluoro-2-(2-methylidenebutoxy)phenyl]methyl]propan-2-amine
CID 112610694
N-[[3-fluoro-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 115955092
N-[[3-fluoro-2-(2-pyrazol-1-ylethoxy)phenyl]methyl]propan-2-amine
CID 115955059
3-[2-fluoro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylpropanamide
CID 115955331
N-[[3-fluoro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]propan-2-amine
CID 112610621

Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide?
The IUPAC name of 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide (CID 115955089) is 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide is CC(C)NCc1cccc(F)c1OCCCC(=O)N(C)C.
What is the InChIKey of 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide?
The InChIKey is DPBSBLWMJTXKEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-12(2)18-11-13-7-5-8-14(17)16(13)21-10-6-9-15(20)19(3)4/h5,7-8,12,18H,6,9-11H2,1-4H3.
What are the key properties of 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide?
4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide has a molecular weight of 296.39 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-6-[(propan-2-ylamino)methyl]phenoxy]-N,N-dimethylbutanamide is sourced from PubChem (CID 115955089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).