4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide

C14H22FN3O — CID 165405492

IUPAC4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide
SMILESCC(Cc1ccc(C(N)=O)c(F)c1)[C@@H](CN)N(C)C
InChIInChI=1S/C14H22FN3O/c1-9(13(8-16)18(2)3)6-10-4-5-11(14(17)19)12(15)7-10/h4-5,7,9,13H,6,8,16H2,1-3H3,(H2,17,19)/t9?,13-/m1/s1
InChIKeySEMLEMGDZBZIIF-WCRCJTMVSA-N
MW267.35 g/mol
LogP0.99
Rot. Bonds6

About 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide

4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide (PubChem CID 165405492) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide
PubChem CID165405492
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide
SMILESCC(Cc1ccc(C(N)=O)c(F)c1)[C@@H](CN)N(C)C
InChIInChI=1S/C14H22FN3O/c1-9(13(8-16)18(2)3)6-10-4-5-11(14(17)19)12(15)7-10/h4-5,7,9,13H,6,8,16H2,1-3H3,(H2,17,19)/t9?,13-/m1/s1
InChIKeySEMLEMGDZBZIIF-WCRCJTMVSA-N
XLogP0.99
TPSA72.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(4-carbamoyl-3-fluorophenyl)-3-hydroxypropan-2-yl] carbamate
CID 175526236
2-fluoro-4-propylbenzamide
CID 175786906
1-[4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorophenyl]butan-1-one
CID 167647946
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2-fluorobenzamide;4-[(2S)-2-(dimethylamino)-3-[[(3S)-4-methyl-3-pyridin-3-ylpentanoyl]amino]propyl]-2-fluorobenzamide;(3S)-4-methyl-3-pyridin-3-ylpentanoic acid
CID 167556170
2-fluoro-4-[3-[1-(3-fluoro-4-methylphenyl)propan-2-ylamino]propyl]benzamide
CID 167564412
methyl 4-(2-carbamoyl-3-methylbutyl)-2-fluorobenzoate
CID 175124320
2-(aminomethyl)-3-(3,4-difluorophenyl)-N,N-dimethylpropanamide
CID 55034945
(2R)-2-(4-carbamoyl-3-fluorophenoxy)propanoic acid
CID 103338112
1-amino-3-[4-(dimethylamino)-3-fluorophenyl]propan-2-ol
CID 83442489
4-[(2S)-3-amino-2-(dimethylamino)propyl]-2,3-difluorobenzamide
CID 165405448
5-(3-amino-2-methoxy-3-oxopropyl)-2-fluorobenzamide
CID 90731981
4-[(2S)-2-(dimethylamino)-3-[[3-pyrimidin-5-yl-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]-2-fluorobenzamide
CID 166025323

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide?
The IUPAC name of 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide (CID 165405492) is 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide?
The canonical SMILES for 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide is CC(Cc1ccc(C(N)=O)c(F)c1)[C@@H](CN)N(C)C.
What is the InChIKey of 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide?
The InChIKey is SEMLEMGDZBZIIF-WCRCJTMVSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-9(13(8-16)18(2)3)6-10-4-5-11(14(17)19)12(15)7-10/h4-5,7,9,13H,6,8,16H2,1-3H3,(H2,17,19)/t9?,13-/m1/s1.
What are the key properties of 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide?
4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide has a molecular weight of 267.35 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-amino-3-(dimethylamino)-2-methylbutyl]-2-fluorobenzamide is sourced from PubChem (CID 165405492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).