4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid

C14H20BrNO2 — CID 122127085

IUPAC4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCc1cc(Br)ccc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-10-8-12(15)5-4-11(10)9-16-7-6-14(2,3)13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLUTDDHVPVDNVKY-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.35
Rot. Bonds6

About 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127085) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127085
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCc1cc(Br)ccc1CNCCC(C)(C)C(=O)O
InChIInChI=1S/C14H20BrNO2/c1-10-8-12(15)5-4-11(10)9-16-7-6-14(2,3)13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18)
InChIKeyLUTDDHVPVDNVKY-UHFFFAOYSA-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-methylphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 115694878
4-[[1-(4-bromophenyl)-3-methylpyrazol-4-yl]methylamino]-2,2-dimethylbutanoic acid
CID 122127105
4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127365
2-(4-bromo-2-methylphenyl)acetohydrazide
CID 166828738
4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
4-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126997
3-[(4-bromo-2-propan-2-ylsulfanylphenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 122040932
6-[(4-bromo-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65289422
N-[(4-bromo-2-methylphenyl)methyl]hydroxylamine
CID 54220149
2-(4-bromo-2-methylphenyl)-N-(1,3-dihydroxy-2-methylpropan-2-yl)acetamide
CID 86798561
2-amino-N-[(4-bromo-2-methylphenyl)methyl]-2-methylpentanamide;hydrochloride
CID 119781003
4-[(8-bromoquinolin-4-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122127525

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122127085) is 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid is Cc1cc(Br)ccc1CNCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is LUTDDHVPVDNVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-10-8-12(15)5-4-11(10)9-16-7-6-14(2,3)13(17)18/h4-5,8,16H,6-7,9H2,1-3H3,(H,17,18).
What are the key properties of 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic 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 4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).