(2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide

C12H18BrN3O — CID 79024173

IUPAC(2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1cc(Br)ccc1N(C)C
InChIInChI=1S/C12H18BrN3O/c1-4-9(14)12(17)15-10-7-8(13)5-6-11(10)16(2)3/h5-7,9H,4,14H2,1-3H3,(H,15,17)/t9-/m0/s1
InChIKeyUGBHBJZIHIOECN-VIFPVBQESA-N
MW300.20 g/mol
LogP2.19
Rot. Bonds4

About (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide

(2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide (PubChem CID 79024173) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide
PubChem CID79024173
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name(2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide
SMILESCC[C@H](N)C(=O)Nc1cc(Br)ccc1N(C)C
InChIInChI=1S/C12H18BrN3O/c1-4-9(14)12(17)15-10-7-8(13)5-6-11(10)16(2)3/h5-7,9H,4,14H2,1-3H3,(H,15,17)/t9-/m0/s1
InChIKeyUGBHBJZIHIOECN-VIFPVBQESA-N
XLogP2.19
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N-[5-bromo-2-(dimethylamino)phenyl]-3-methoxypropanamide
CID 81083240
2-amino-N-(5-bromo-2-fluorophenyl)butanamide
CID 43649633
(2S)-2-amino-N-(4-bromo-2-ethylphenyl)butanamide;hydrochloride
CID 119291319
N-[5-bromo-2-(dimethylamino)phenyl]-2-chloropropanamide
CID 43700570
N-[5-bromo-2-(dimethylamino)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79196694
N-[5-bromo-2-(dimethylamino)phenyl]-2-(methylamino)propanamide
CID 62639676
N-[5-bromo-2-(dimethylamino)phenyl]acetamide
CID 60651446
N-[5-bromo-2-(dimethylamino)phenyl]-2-(ethylamino)-2-methylpropanamide
CID 62833937
2-amino-N-[5-bromo-2-(dimethylamino)phenyl]benzamide
CID 61213111
N-[5-bromo-2-(dimethylamino)phenyl]-3-(ethylamino)propanamide
CID 62833936
(2S)-2-amino-N-[4-(dimethylamino)-2-methylphenyl]butanamide
CID 79025228
2,2,2-trifluoroethyl N-[5-bromo-2-(dimethylamino)phenyl]carbamate
CID 65173773

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide?
The IUPAC name of (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide (CID 79024173) is (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide is CC[C@H](N)C(=O)Nc1cc(Br)ccc1N(C)C.
What is the InChIKey of (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide?
The InChIKey is UGBHBJZIHIOECN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-4-9(14)12(17)15-10-7-8(13)5-6-11(10)16(2)3/h5-7,9H,4,14H2,1-3H3,(H,15,17)/t9-/m0/s1.
What are the key properties of (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide?
(2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide has a molecular weight of 300.20 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[5-bromo-2-(dimethylamino)phenyl]butanamide is sourced from PubChem (CID 79024173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).