(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid

C13H18BrNO2 — CID 120511144

IUPAC(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCc1cc(CN[C@@H](C(=O)O)C(C)C)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-8(2)12(13(16)17)15-7-10-4-5-11(14)9(3)6-10/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyVPMNVZMCOMKFNU-GFCCVEGCSA-N
MW300.20 g/mol
LogP2.96
Rot. Bonds5

About (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid

(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid (PubChem CID 120511144) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
PubChem CID120511144
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid
SMILESCc1cc(CN[C@@H](C(=O)O)C(C)C)ccc1Br
InChIInChI=1S/C13H18BrNO2/c1-8(2)12(13(16)17)15-7-10-4-5-11(14)9(3)6-10/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)/t12-/m1/s1
InChIKeyVPMNVZMCOMKFNU-GFCCVEGCSA-N
XLogP2.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl (2S)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoate
CID 66472399
(2S)-2-[(4-chloro-3-methylphenyl)methylamino]-3-methylbutanoic acid
CID 120510685
(2R)-2-[(3,5-dibromo-4-methylphenyl)methylamino]-3-methylbutanoic acid
CID 122072913
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
2-[(4-bromo-3-methylphenyl)methylamino]propanamide
CID 66474598
2-[(4-bromo-3-methylphenyl)methylamino]-2-cyclopropylacetic acid
CID 66479518
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpentan-3-amine
CID 66472030
2-[(4-bromo-3-methylphenyl)methylamino]hexanoic acid
CID 120510240
2-[(4-bromo-3-methylphenyl)methylamino]-N-ethylpropanamide
CID 66471990
2-[(3-chloro-4-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 81145005
(2S)-2-[(4-chloro-3-fluorophenyl)methylamino]-3-methylbutanoic acid
CID 120510473
3-methyl-2-[(4-phenylphenyl)methylamino]butanoic acid
CID 43468629

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid (CID 120511144) is (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid is Cc1cc(CN[C@@H](C(=O)O)C(C)C)ccc1Br.
What is the InChIKey of (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid?
The InChIKey is VPMNVZMCOMKFNU-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-8(2)12(13(16)17)15-7-10-4-5-11(14)9(3)6-10/h4-6,8,12,15H,7H2,1-3H3,(H,16,17)/t12-/m1/s1.
What are the key properties of (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid?
(2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid has a molecular weight of 300.20 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromo-3-methylphenyl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 120511144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).