benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate

C20H23BrN2O3 — CID 138985853

IUPACbenzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate
SMILESNc1ccc(Br)c(OCC2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C20H23BrN2O3/c21-18-7-6-17(22)12-19(18)25-13-16-8-10-23(11-9-16)20(24)26-14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14,22H2
InChIKeyHQPIJHRMHFOXHF-UHFFFAOYSA-N
MW419.32 g/mol
LogP4.46
Rot. Bonds5

About benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate

benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate (PubChem CID 138985853) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate
PubChem CID138985853
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Namebenzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate
SMILESNc1ccc(Br)c(OCC2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C20H23BrN2O3/c21-18-7-6-17(22)12-19(18)25-13-16-8-10-23(11-9-16)20(24)26-14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14,22H2
InChIKeyHQPIJHRMHFOXHF-UHFFFAOYSA-N
XLogP4.46
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 166624826
benzyl 4-[(5-acetyl-2-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624647
2-[(1-phenylmethoxycarbonylpiperidin-4-yl)methoxy]ethyliminoazanide
CID 165383584
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl 4-[(2-aminophenyl)methyl]piperidine-1-carboxylate
CID 66689754
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate
CID 138977762

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate (CID 138985853) is benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate is Nc1ccc(Br)c(OCC2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate?
The InChIKey is HQPIJHRMHFOXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c21-18-7-6-17(22)12-19(18)25-13-16-8-10-23(11-9-16)20(24)26-14-15-4-2-1-3-5-15/h1-7,12,16H,8-11,13-14,22H2.
What are the key properties of benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate?
benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate has a molecular weight of 419.32 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(5-amino-2-bromophenoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 138985853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).