2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid

C13H17BrClNO2 — CID 83240281

IUPAC2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrClNO2/c1-3-6-13(2,12(17)18)16-8-9-4-5-11(15)10(14)7-9/h4-5,7,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyUJDNRYGIBXHYFO-UHFFFAOYSA-N
MW334.64 g/mol
LogP3.84
Rot. Bonds6

About 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid

2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid (PubChem CID 83240281) has the molecular formula C13H17BrClNO2 and a molecular weight of 334.64 g/mol. Its IUPAC name is 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid
PubChem CID83240281
Molecular FormulaC13H17BrClNO2
Molecular Weight334.64 g/mol
Exact Mass333.01
IUPAC Name2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid
SMILESCCCC(C)(NCc1ccc(Cl)c(Br)c1)C(=O)O
InChIInChI=1S/C13H17BrClNO2/c1-3-6-13(2,12(17)18)16-8-9-4-5-11(15)10(14)7-9/h4-5,7,16H,3,6,8H2,1-2H3,(H,17,18)
InChIKeyUJDNRYGIBXHYFO-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.64
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-4-hydroxyphenyl)methylamino]-2-methylpentanoic acid
CID 65055884
2-[(4-bromophenyl)methylamino]-2-methylpentanoic acid
CID 43619765
2-[(3,4-dichlorophenyl)methylamino]-2-methylbutanoic acid
CID 79791567
2-methyl-2-[(3-methylphenyl)methylamino]pentanoic acid
CID 43619529
2-[(4-methoxyphenyl)methylamino]-2-methylpentanoic acid
CID 43619594
2-[[3-(methoxymethyl)phenyl]methylamino]-2-methylpentanoic acid
CID 61342159
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-methylpentanoic acid
CID 65055694
2-methyl-2-[(3-propoxyphenyl)methylamino]pentanoic acid
CID 65055831
2-[(3-chloro-2-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 114489048
2-[(2-cyano-4-pyridinyl)methylamino]-2-methylpentanoic acid
CID 63882556
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
CID 107249263
2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 62533110

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid?
The IUPAC name of 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid (CID 83240281) is 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid.
What is the SMILES notation for 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid?
The canonical SMILES for 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid is CCCC(C)(NCc1ccc(Cl)c(Br)c1)C(=O)O.
What is the InChIKey of 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid?
The InChIKey is UJDNRYGIBXHYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNO2/c1-3-6-13(2,12(17)18)16-8-9-4-5-11(15)10(14)7-9/h4-5,7,16H,3,6,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid?
2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid has a molecular weight of 334.64 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpentanoic acid is sourced from PubChem (CID 83240281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).