(2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

C14H19BrN2O — CID 24764440

IUPAC(2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
InChIKeyIUPOWBZLJSPZFT-AOOOYVTPSA-N
MW311.22 g/mol
LogP3.15
Rot. Bonds1

About (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone

(2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone (PubChem CID 24764440) has the molecular formula C14H19BrN2O and a molecular weight of 311.22 g/mol. Its IUPAC name is (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
PubChem CID24764440
Molecular FormulaC14H19BrN2O
Molecular Weight311.22 g/mol
Exact Mass310.07
IUPAC Name(2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2N)C1
InChIInChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
InChIKeyIUPOWBZLJSPZFT-AOOOYVTPSA-N
XLogP3.15
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The IUPAC name of (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone (CID 24764440) is (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone is C[C@@H]1C[C@H](C)CN(C(=O)c2cc(Br)ccc2N)C1.
What is the InChIKey of (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
The InChIKey is IUPOWBZLJSPZFT-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+.
What are the key properties of (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone?
(2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone has a molecular weight of 311.22 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-bromophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 24764440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).