(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid

C14H20BrNO2 — CID 120511341

IUPAC(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
SMILESCc1ccc(CN[C@H](CC(C)C)C(=O)O)c(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-9(2)6-13(14(17)18)16-8-11-5-4-10(3)7-12(11)15/h4-5,7,9,13,16H,6,8H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyRBBJPDKYRFUICL-CYBMUJFWSA-N
MW314.22 g/mol
LogP3.35
Rot. Bonds6

About (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid

(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid (PubChem CID 120511341) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
PubChem CID120511341
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid
SMILESCc1ccc(CN[C@H](CC(C)C)C(=O)O)c(Br)c1
InChIInChI=1S/C14H20BrNO2/c1-9(2)6-13(14(17)18)16-8-11-5-4-10(3)7-12(11)15/h4-5,7,9,13,16H,6,8H2,1-3H3,(H,17,18)/t13-/m1/s1
InChIKeyRBBJPDKYRFUICL-CYBMUJFWSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromo-4-methylphenyl)methylamino]-N,N,4-trimethylpentanamide
CID 115556733
(2S)-2-[(2-bromo-4-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510811
(2S)-2-[(2,5-dimethylphenyl)methylamino]-4-methylpentanoic acid
CID 120510814
2-(2-bromo-4-methylanilino)-4-methylpentanoic acid
CID 82135184
(2S)-2-[(4-bromo-2-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 120510858
(2S)-2-[(4-bromo-2-methylsulfanylphenyl)methylamino]-4-methylpentanoic acid
CID 120510810
2-[(2-bromo-4-methylphenyl)methylamino]-N-ethylpropanamide
CID 115556585
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
(2S)-2-[(4-chloro-2-fluorophenyl)methylamino]-4-methylpentanoic acid
CID 120510824
(2S)-2-[(2-bromo-4-methylphenyl)methylamino]-3-methylbutan-1-ol
CID 115556816
2-[(2-bromo-4-methylphenyl)methylamino]propane-1,3-diol
CID 75525246
(2R)-2-[(4-bromo-3-chlorophenyl)methylamino]-4-methylpentanoic acid
CID 122037439

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid (CID 120511341) is (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid is Cc1ccc(CN[C@H](CC(C)C)C(=O)O)c(Br)c1.
What is the InChIKey of (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid?
The InChIKey is RBBJPDKYRFUICL-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-9(2)6-13(14(17)18)16-8-11-5-4-10(3)7-12(11)15/h4-5,7,9,13,16H,6,8H2,1-3H3,(H,17,18)/t13-/m1/s1.
What are the key properties of (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid?
(2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid has a molecular weight of 314.22 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2-bromo-4-methylphenyl)methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 120511341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).