(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide

C13H19BrN2O — CID 103832917

IUPAC(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cccc(Br)c1C
InChIInChI=1S/C13H19BrN2O/c1-4-8(2)12(15)13(17)16-11-7-5-6-10(14)9(11)3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t8?,12-/m0/s1
InChIKeyXQGCAPWRGUCLQC-MYIOLCAUSA-N
MW299.21 g/mol
LogP3.07
Rot. Bonds4

About (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide

(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide (PubChem CID 103832917) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide
PubChem CID103832917
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide
SMILESCCC(C)[C@H](N)C(=O)Nc1cccc(Br)c1C
InChIInChI=1S/C13H19BrN2O/c1-4-8(2)12(15)13(17)16-11-7-5-6-10(14)9(11)3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t8?,12-/m0/s1
InChIKeyXQGCAPWRGUCLQC-MYIOLCAUSA-N
XLogP3.07
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-amino-3-methyl-N-(2-methyl-3-sulfamoylphenyl)pentanamide
CID 61164806
2-amino-N-(3-bromo-2-methylphenyl)butanamide
CID 103794806
3-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-methylbenzamide
CID 61180394
2-amino-3-methyl-N-[2-methyl-3-(methylsulfonylmethyl)phenyl]pentanamide
CID 119793659
N-[3-[(2-amino-3-methylpentanoyl)amino]-2-methylphenyl]benzamide;hydrochloride
CID 119740914
2-amino-N-(2-hydroxy-3-methylphenyl)-3-methylpentanamide
CID 79602659
(2S)-2-amino-N-(2-hydroxy-3-methylphenyl)-3-methylpentanamide
CID 79602661
2-amino-N-(2-ethylphenyl)-3-methylpentanamide
CID 24700876
(2S,3S)-2-amino-N-(5-hydroxynaphthalen-1-yl)-3-methylpentanamide
CID 61180080
2-amino-N-(2,4-dibromophenyl)-3-methylpentanamide
CID 43702668
6-amino-N-(3-bromo-2-methylphenyl)-2-methylheptanamide
CID 107625137
2-amino-N-(2-fluorophenyl)-3-methylpentanamide
CID 24698442

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide?
The IUPAC name of (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide (CID 103832917) is (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide.
What is the SMILES notation for (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide?
The canonical SMILES for (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide is CCC(C)[C@H](N)C(=O)Nc1cccc(Br)c1C.
What is the InChIKey of (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide?
The InChIKey is XQGCAPWRGUCLQC-MYIOLCAUSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-4-8(2)12(15)13(17)16-11-7-5-6-10(14)9(11)3/h5-8,12H,4,15H2,1-3H3,(H,16,17)/t8?,12-/m0/s1.
What are the key properties of (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide?
(2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide has a molecular weight of 299.21 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(3-bromo-2-methylphenyl)-3-methylpentanamide is sourced from PubChem (CID 103832917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).