4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid

C18H27BrN2O2 — CID 122127228

IUPAC4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC1CCN(Cc2ccccc2Br)CC1)C(=O)O
InChIInChI=1S/C18H27BrN2O2/c1-18(2,17(22)23)9-10-20-15-7-11-21(12-8-15)13-14-5-3-4-6-16(14)19/h3-6,15,20H,7-13H2,1-2H3,(H,22,23)
InChIKeyJGJASCGLQIZUBV-UHFFFAOYSA-N
MW383.33 g/mol
LogP3.50
Rot. Bonds7

About 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid

4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid (PubChem CID 122127228) has the molecular formula C18H27BrN2O2 and a molecular weight of 383.33 g/mol. Its IUPAC name is 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid
PubChem CID122127228
Molecular FormulaC18H27BrN2O2
Molecular Weight383.33 g/mol
Exact Mass382.13
IUPAC Name4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNC1CCN(Cc2ccccc2Br)CC1)C(=O)O
InChIInChI=1S/C18H27BrN2O2/c1-18(2,17(22)23)9-10-20-15-7-11-21(12-8-15)13-14-5-3-4-6-16(14)19/h3-6,15,20H,7-13H2,1-2H3,(H,22,23)
InChIKeyJGJASCGLQIZUBV-UHFFFAOYSA-N
XLogP3.50
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.33
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-4-[(1-phenylpiperidin-4-yl)amino]butanoic acid
CID 122127131
1-benzyl-N-[(2-bromophenyl)methyl]piperidin-4-amine
CID 23738592
tert-butyl N-[1-[(2-bromophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 75994003
2-[4-[(2-bromophenyl)methylamino]piperidin-1-yl]-N-methylacetamide
CID 38056666
N-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 113223431
4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-2,2-dimethylbutanoic acid
CID 122084433
2-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 46514218
N-(4-bromophenyl)-1-[(2-bromophenyl)methyl]piperidin-4-amine
CID 5244470
1-[(2-bromophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904726
1-[1-[(2-bromophenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 55138055
N-[(2-bromophenyl)methyl]-1-(2,2,2-trifluoroethyl)piperidin-4-amine
CID 61402160
2,2-dimethyl-4-[(3-methyl-3-phenylcyclobutyl)amino]butanoic acid
CID 122127498

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid (CID 122127228) is 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid is CC(C)(CCNC1CCN(Cc2ccccc2Br)CC1)C(=O)O.
What is the InChIKey of 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is JGJASCGLQIZUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN2O2/c1-18(2,17(22)23)9-10-20-15-7-11-21(12-8-15)13-14-5-3-4-6-16(14)19/h3-6,15,20H,7-13H2,1-2H3,(H,22,23).
What are the key properties of 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid?
4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 383.33 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2-bromophenyl)methyl]piperidin-4-yl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).