(3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide

C13H18BrFN2O — CID 97230430

IUPAC(3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide
SMILESC[C@@H](CC(=O)N(C)C)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrFN2O/c1-9(4-13(18)17(2)3)16-8-10-5-11(14)7-12(15)6-10/h5-7,9,16H,4,8H2,1-3H3/t9-/m0/s1
InChIKeyBMDJRENRFUMSBK-VIFPVBQESA-N
MW317.20 g/mol
LogP2.54
Rot. Bonds5

About (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide

(3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide (PubChem CID 97230430) has the molecular formula C13H18BrFN2O and a molecular weight of 317.20 g/mol. Its IUPAC name is (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name(3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide
PubChem CID97230430
Molecular FormulaC13H18BrFN2O
Molecular Weight317.20 g/mol
Exact Mass316.06
IUPAC Name(3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide
SMILESC[C@@H](CC(=O)N(C)C)NCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H18BrFN2O/c1-9(4-13(18)17(2)3)16-8-10-5-11(14)7-12(15)6-10/h5-7,9,16H,4,8H2,1-3H3/t9-/m0/s1
InChIKeyBMDJRENRFUMSBK-VIFPVBQESA-N
XLogP2.54
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-fluorophenyl)methyl]-1-chloropropan-2-amine
CID 79708710
3-[(5-bromothiophen-3-yl)methylamino]-N,N-dimethylbutanamide
CID 115709425
(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 122072906
N-[(3-bromo-5-fluorophenyl)methyl]-1-phenylpropan-2-amine
CID 79710487
3-(furan-3-ylmethylamino)-N,N-dimethylbutanamide
CID 115711461
(2S)-2-amino-N-[(3-bromo-5-fluorophenyl)methyl]propanamide;hydrochloride
CID 119300582
2-[(3-bromo-5-fluorophenyl)methylamino]butan-1-ol
CID 79710759
N-[(3-bromo-5-fluorophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79710171
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 79710852
3-[(3-bromo-5-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 79701588
3-(4-fluoroanilino)-N,N-dimethylbutanamide
CID 115916764
methyl 3-(3-bromo-5-fluorophenyl)-2-hydroxypropanoate
CID 79701348

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide?
The IUPAC name of (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide (CID 97230430) is (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide.
What is the SMILES notation for (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide?
The canonical SMILES for (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide is C[C@@H](CC(=O)N(C)C)NCc1cc(F)cc(Br)c1.
What is the InChIKey of (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide?
The InChIKey is BMDJRENRFUMSBK-VIFPVBQESA-N. The full InChI is InChI=1S/C13H18BrFN2O/c1-9(4-13(18)17(2)3)16-8-10-5-11(14)7-12(15)6-10/h5-7,9,16H,4,8H2,1-3H3/t9-/m0/s1.
What are the key properties of (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide?
(3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide has a molecular weight of 317.20 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3-bromo-5-fluorophenyl)methylamino]-N,N-dimethylbutanamide is sourced from PubChem (CID 97230430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).