2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid

C13H18BrNO2 — CID 5005575

IUPAC2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-9(2)12(13(16)17)15-8-10-5-4-6-11(14)7-10/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17)
InChIKeyGGLMLMWMPLBQOJ-UHFFFAOYSA-N
MW300.20 g/mol
LogP3.04
Rot. Bonds6

About 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid

2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid (PubChem CID 5005575) has the molecular formula C13H18BrNO2 and a molecular weight of 300.20 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
PubChem CID5005575
Molecular FormulaC13H18BrNO2
Molecular Weight300.20 g/mol
Exact Mass299.05
IUPAC Name2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid
SMILESCCC(C)C(NCc1cccc(Br)c1)C(=O)O
InChIInChI=1S/C13H18BrNO2/c1-3-9(2)12(13(16)17)15-8-10-5-4-6-11(14)7-10/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17)
InChIKeyGGLMLMWMPLBQOJ-UHFFFAOYSA-N
XLogP3.04
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-[(3-bromo-5-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 122072906
3-[(3-bromophenyl)methylamino]-3-hydroxy-2-methylpropanoic acid
CID 91399058
(2S,3S)-2-[(3-bromo-4-fluorophenyl)methylamino]-3-methylpentanoic acid
CID 120510431
N-[(3-bromophenyl)methyl]butan-2-amine
CID 4717076
ethyl 2-[(3-bromophenyl)methylamino]butanoate
CID 64669533
N-[(3-bromophenyl)methyl]butan-2-amine;hydrochloride
CID 17291404
(2S)-2-[(3-bromophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 30070773
(2S,3S)-2-[(2-bromophenyl)methylamino]-3-methylpentanoic acid
CID 120510398
(2R)-2-[(3-bromophenyl)methylamino]-N-methylpropanamide
CID 103735692
methyl (2S)-2-(benzylamino)-3-methylpentanoate
CID 71027070
(2S,3S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylpentanoic acid
CID 120510449
N-[(3-bromophenyl)methyl]-1-phenylethanamine
CID 2756844

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid?
The IUPAC name of 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid (CID 5005575) is 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid is CCC(C)C(NCc1cccc(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid?
The InChIKey is GGLMLMWMPLBQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO2/c1-3-9(2)12(13(16)17)15-8-10-5-4-6-11(14)7-10/h4-7,9,12,15H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid?
2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid has a molecular weight of 300.20 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylamino]-3-methylpentanoic acid is sourced from PubChem (CID 5005575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).