4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid

C13H17BrN2O2 — CID 117011802

IUPAC4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid
SMILESCc1cc(Br)ccc1N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C13H17BrN2O2/c1-9-8-10(14)2-3-11(9)16-6-4-13(15,5-7-16)12(17)18/h2-3,8H,4-7,15H2,1H3,(H,17,18)
InChIKeyKFTLTLBFCBDOQZ-UHFFFAOYSA-N
MW313.19 g/mol
LogP2.14
Rot. Bonds2

About 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid

4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid (PubChem CID 117011802) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid
PubChem CID117011802
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid
SMILESCc1cc(Br)ccc1N1CCC(N)(C(=O)O)CC1
InChIInChI=1S/C13H17BrN2O2/c1-9-8-10(14)2-3-11(9)16-6-4-13(15,5-7-16)12(17)18/h2-3,8H,4-7,15H2,1H3,(H,17,18)
InChIKeyKFTLTLBFCBDOQZ-UHFFFAOYSA-N
XLogP2.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(2,4-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117011884
4-amino-1-(2,5-dimethylphenyl)piperidine-4-carboxylic acid
CID 117011771
[3-amino-1-(4-bromo-2-methylphenyl)pyrrolidin-3-yl]methanol
CID 117012261
1-(4-bromo-2-methylphenyl)piperidine
CID 66800775
1-(4-bromo-2-methylphenyl)piperidine-3-carboxylic acid
CID 117008239
3-amino-1-(2-bromo-4-methylphenyl)piperidine-3-carboxylic acid
CID 117011872
4-amino-1-(2-fluorophenyl)piperidine-4-carboxylic acid
CID 117011781
1-[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079541
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanamine
CID 117025726
2-[1-(4-bromo-2-methylphenyl)-4,4-dimethylpiperidin-3-yl]ethanol
CID 117025606
4-amino-1-(2-ethyl-6-methylphenyl)piperidine-4-carboxylic acid
CID 117011778
[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079530

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid (CID 117011802) is 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid is Cc1cc(Br)ccc1N1CCC(N)(C(=O)O)CC1.
What is the InChIKey of 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid?
The InChIKey is KFTLTLBFCBDOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-9-8-10(14)2-3-11(9)16-6-4-13(15,5-7-16)12(17)18/h2-3,8H,4-7,15H2,1H3,(H,17,18).
What are the key properties of 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid?
4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid has a molecular weight of 313.19 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-bromo-2-methylphenyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 117011802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).