1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one

C15H21BrN2O — CID 124691321

IUPAC1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-11-9-14(17)7-8-18(11)15(19)6-5-12-3-2-4-13(16)10-12/h2-4,10-11,14H,5-9,17H2,1H3/t11-,14+/m1/s1
InChIKeySZYQUVWTXUYNEB-RISCZKNCSA-N
MW325.25 g/mol
LogP2.72
Rot. Bonds3

About 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one

1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one (PubChem CID 124691321) has the molecular formula C15H21BrN2O and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
PubChem CID124691321
Molecular FormulaC15H21BrN2O
Molecular Weight325.25 g/mol
Exact Mass324.08
IUPAC Name1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)CCc1cccc(Br)c1
InChIInChI=1S/C15H21BrN2O/c1-11-9-14(17)7-8-18(11)15(19)6-5-12-3-2-4-13(16)10-12/h2-4,10-11,14H,5-9,17H2,1H3/t11-,14+/m1/s1
InChIKeySZYQUVWTXUYNEB-RISCZKNCSA-N
XLogP2.72
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one 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 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one?
The IUPAC name of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one (CID 124691321) is 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one?
The canonical SMILES for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one is C[C@@H]1C[C@@H](N)CCN1C(=O)CCc1cccc(Br)c1.
What is the InChIKey of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one?
The InChIKey is SZYQUVWTXUYNEB-RISCZKNCSA-N. The full InChI is InChI=1S/C15H21BrN2O/c1-11-9-14(17)7-8-18(11)15(19)6-5-12-3-2-4-13(16)10-12/h2-4,10-11,14H,5-9,17H2,1H3/t11-,14+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one?
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one has a molecular weight of 325.25 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one is sourced from PubChem (CID 124691321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).