1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one

C17H25BrN2O — CID 124691223

IUPAC1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)CCCCc1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-13-12-16(19)10-11-20(13)17(21)5-3-2-4-14-6-8-15(18)9-7-14/h6-9,13,16H,2-5,10-12,19H2,1H3/t13-,16+/m1/s1
InChIKeyQHLABEBVDIVDPB-CJNGLKHVSA-N
MW353.30 g/mol
LogP3.50
Rot. Bonds5

About 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one

1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one (PubChem CID 124691223) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one.

Molecular Properties

Compound Name1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one
PubChem CID124691223
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one
SMILESC[C@@H]1C[C@@H](N)CCN1C(=O)CCCCc1ccc(Br)cc1
InChIInChI=1S/C17H25BrN2O/c1-13-12-16(19)10-11-20(13)17(21)5-3-2-4-14-6-8-15(18)9-7-14/h6-9,13,16H,2-5,10-12,19H2,1H3/t13-,16+/m1/s1
InChIKeyQHLABEBVDIVDPB-CJNGLKHVSA-N
XLogP3.50
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-[(R)-(4-bromophenyl)sulfinyl]butan-1-one
CID 124689228
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(4-butylphenyl)ethanone
CID 124683352
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124689344
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124691321
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
CID 124682725
1-(4-amino-2,2-dimethylpyrrolidin-1-yl)-4-(4-bromophenyl)butan-1-one
CID 115275743
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 124691222
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124689352
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124689447
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-bromophenoxy)ethanone
CID 124691389
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 124691920
5-(4-bromophenyl)-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]pentan-1-one
CID 55761330

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one?
The IUPAC name of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one (CID 124691223) is 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one.
What is the SMILES notation for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one?
The canonical SMILES for 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one is C[C@@H]1C[C@@H](N)CCN1C(=O)CCCCc1ccc(Br)cc1.
What is the InChIKey of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one?
The InChIKey is QHLABEBVDIVDPB-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-13-12-16(19)10-11-20(13)17(21)5-3-2-4-14-6-8-15(18)9-7-14/h6-9,13,16H,2-5,10-12,19H2,1H3/t13-,16+/m1/s1.
What are the key properties of 1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one?
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(4-bromophenyl)pentan-1-one has a molecular weight of 353.30 g/mol, XLogP of 3.50, 5 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]-5-(4-bromophenyl)pentan-1-one is sourced from PubChem (CID 124691223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).