4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid

C13H17BrN2O2 — CID 174643908

IUPAC4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid
SMILESCN(c1ccccc1Br)C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17BrN2O2/c1-15(12-5-3-2-4-11(12)14)10-6-8-16(9-7-10)13(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyYMWDBAWZXBXLAQ-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.03
Rot. Bonds2

About 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid

4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid (PubChem CID 174643908) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid
PubChem CID174643908
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid
SMILESCN(c1ccccc1Br)C1CCN(C(=O)O)CC1
InChIInChI=1S/C13H17BrN2O2/c1-15(12-5-3-2-4-11(12)14)10-6-8-16(9-7-10)13(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyYMWDBAWZXBXLAQ-UHFFFAOYSA-N
XLogP3.03
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-bromophenyl)-N,9-dimethyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 58349735
2-(2-bromo-N-methylanilino)cyclopropane-1-carboxylic acid
CID 117042642
(2-bromophenyl)-cyclopropylcarbamic acid
CID 174207463
4-[N-methyl-4-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 146380644
tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 12027636
2-amino-1-[4-[N-methyl-2-(trifluoromethyl)anilino]piperidin-1-yl]ethanone
CID 67480079
4-[benzoyl(tert-butyl)amino]piperidine-1-carboxylic acid
CID 175226509
4-[methyl(propan-2-yl)amino]piperidine-1-carboxylic acid
CID 22047993
2-[(1-benzylpiperidin-4-yl)-methylamino]phenol
CID 57245914
2-chloro-1-[4-(dimethylamino)piperidin-1-yl]-2-phenylethanone
CID 43585921
2-chloro-6-[cyclopentyl(methyl)amino]benzoic acid
CID 43267297
trans-(1S,2S)-2-[(2-bromophenyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 46930368

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid?
The IUPAC name of 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid (CID 174643908) is 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid?
The canonical SMILES for 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid is CN(c1ccccc1Br)C1CCN(C(=O)O)CC1.
What is the InChIKey of 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid?
The InChIKey is YMWDBAWZXBXLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c1-15(12-5-3-2-4-11(12)14)10-6-8-16(9-7-10)13(17)18/h2-5,10H,6-9H2,1H3,(H,17,18).
What are the key properties of 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid?
4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid has a molecular weight of 313.19 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-N-methylanilino)piperidine-1-carboxylic acid is sourced from PubChem (CID 174643908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).