(4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate

C18H19BrN2O2 — CID 167315414

IUPAC(4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate
SMILESNc1c(Br)cccc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C18H19BrN2O2/c19-15-8-4-7-14(16(15)20)17(22)23-18(9-11-21-12-10-18)13-5-2-1-3-6-13/h1-8,21H,9-12,20H2
InChIKeyLPIAMAJDNGZSKF-UHFFFAOYSA-N
MW375.27 g/mol
LogP3.47
Rot. Bonds3

About (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate

(4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate (PubChem CID 167315414) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate.

Molecular Properties

Compound Name(4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate
PubChem CID167315414
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name(4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate
SMILESNc1c(Br)cccc1C(=O)OC1(c2ccccc2)CCNCC1
InChIInChI=1S/C18H19BrN2O2/c19-15-8-4-7-14(16(15)20)17(22)23-18(9-11-21-12-10-18)13-5-2-1-3-6-13/h1-8,21H,9-12,20H2
InChIKeyLPIAMAJDNGZSKF-UHFFFAOYSA-N
XLogP3.47
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate?
The IUPAC name of (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate (CID 167315414) is (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate.
What is the SMILES notation for (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate?
The canonical SMILES for (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate is Nc1c(Br)cccc1C(=O)OC1(c2ccccc2)CCNCC1.
What is the InChIKey of (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate?
The InChIKey is LPIAMAJDNGZSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c19-15-8-4-7-14(16(15)20)17(22)23-18(9-11-21-12-10-18)13-5-2-1-3-6-13/h1-8,21H,9-12,20H2.
What are the key properties of (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate?
(4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate has a molecular weight of 375.27 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperidin-4-yl) 2-amino-3-bromobenzoate is sourced from PubChem (CID 167315414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).