3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide

C16H26FN3O — CID 99821730

IUPAC3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CN[C@@H](C)c1ccc(F)cc1N(C)C
InChIInChI=1S/C16H26FN3O/c1-11(19-10-16(2,3)15(21)18-4)13-8-7-12(17)9-14(13)20(5)6/h7-9,11,19H,10H2,1-6H3,(H,18,21)/t11-/m0/s1
InChIKeyKJCONSNXRNGRFJ-NSHDSACASA-N
MW295.40 g/mol
LogP2.31
Rot. Bonds6

About 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide

3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide (PubChem CID 99821730) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide
PubChem CID99821730
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CN[C@@H](C)c1ccc(F)cc1N(C)C
InChIInChI=1S/C16H26FN3O/c1-11(19-10-16(2,3)15(21)18-4)13-8-7-12(17)9-14(13)20(5)6/h7-9,11,19H,10H2,1-6H3,(H,18,21)/t11-/m0/s1
InChIKeyKJCONSNXRNGRFJ-NSHDSACASA-N
XLogP2.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1R)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-2,2-dimethylpropanamide
CID 99853754
3-[1-(2-methoxy-5-methylphenyl)ethylamino]-N,2,2-trimethylpropanamide
CID 104536098
3-[1-(2-ethoxyphenyl)ethylamino]-N,2,2-trimethylpropanamide
CID 103917249
3-(4-methoxybutan-2-ylamino)-N,2,2-trimethylpropanamide
CID 115748000
N,2,2-trimethyl-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]propanamide
CID 103917282
1-N-[1-(2-chloro-4-fluorophenyl)ethyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767797
3-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N,2,2-trimethylpropanamide
CID 103917273
5-fluoro-N,N-dimethyl-2-[1-[(4-methyl-1,3-thiazol-5-yl)methylamino]ethyl]aniline
CID 75427897
N,2,2-trimethyl-3-(1-phenylpropan-2-ylamino)propanamide
CID 106275795
N-[1-(2,4-difluorophenyl)ethyl]-2-methoxy-2-methylpropan-1-amine
CID 113245730
methyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2,2-dimethylpropanoate
CID 81348035
1-[1-(2-chloro-4-fluorophenyl)ethylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103904335

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide (CID 99821730) is 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CN[C@@H](C)c1ccc(F)cc1N(C)C.
What is the InChIKey of 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide?
The InChIKey is KJCONSNXRNGRFJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H26FN3O/c1-11(19-10-16(2,3)15(21)18-4)13-8-7-12(17)9-14(13)20(5)6/h7-9,11,19H,10H2,1-6H3,(H,18,21)/t11-/m0/s1.
What are the key properties of 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide?
3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide has a molecular weight of 295.40 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-1-[2-(dimethylamino)-4-fluorophenyl]ethyl]amino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 99821730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).