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

C15H21ClN2O2 — CID 124693823

IUPAC1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one
SMILESC[C@H]1C[C@H](N)CCN1C(=O)CCOc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O2/c1-11-9-13(17)5-7-18(11)15(19)6-8-20-14-4-2-3-12(16)10-14/h2-4,10-11,13H,5-9,17H2,1H3/t11-,13+/m0/s1
InChIKeyBNZBACNKTIOWQM-WCQYABFASA-N
MW296.80 g/mol
LogP2.45
Rot. Bonds4

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

1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one (PubChem CID 124693823) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one
PubChem CID124693823
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one
SMILESC[C@H]1C[C@H](N)CCN1C(=O)CCOc1cccc(Cl)c1
InChIInChI=1S/C15H21ClN2O2/c1-11-9-13(17)5-7-18(11)15(19)6-8-20-14-4-2-3-12(16)10-14/h2-4,10-11,13H,5-9,17H2,1H3/t11-,13+/m0/s1
InChIKeyBNZBACNKTIOWQM-WCQYABFASA-N
XLogP2.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-oxopropoxy]benzamide
CID 124691675
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-5-(3-methylphenoxy)pentan-1-one
CID 124691222
1-(4-amino-2-methylpiperidin-1-yl)-3-(2,3-dichlorophenoxy)propan-1-one
CID 122149230
1-[(2R,4S)-4-amino-2-methylpiperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
CID 124687501
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]-3-(2-bromo-4-methylphenoxy)propan-1-one
CID 124691665
1-[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-3-(4-propoxyphenyl)propan-1-one
CID 124682725
2-[2-(3-chlorophenoxy)ethylsulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 112768953
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-4-(4-methylsulfonylphenoxy)butan-1-one
CID 124689221
1-(4-amino-2-methylpiperidin-1-yl)-4-(4-methylsulfonylphenoxy)butan-1-one
CID 122149188
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-bromophenyl)propan-1-one
CID 124689344

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one?
The IUPAC name of 1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one (CID 124693823) is 1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one is C[C@H]1C[C@H](N)CCN1C(=O)CCOc1cccc(Cl)c1.
What is the InChIKey of 1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one?
The InChIKey is BNZBACNKTIOWQM-WCQYABFASA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-11-9-13(17)5-7-18(11)15(19)6-8-20-14-4-2-3-12(16)10-14/h2-4,10-11,13H,5-9,17H2,1H3/t11-,13+/m0/s1.
What are the key properties of 1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one?
1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one has a molecular weight of 296.80 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-4-amino-2-methylpiperidin-1-yl]-3-(3-chlorophenoxy)propan-1-one is sourced from PubChem (CID 124693823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).