(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one

C17H26N2O — CID 99627539

IUPAC(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
SMILESC[C@H](C(=O)N1CCCCCCC1)[C@H](N)c1ccccc1
InChIInChI=1S/C17H26N2O/c1-14(16(18)15-10-6-5-7-11-15)17(20)19-12-8-3-2-4-9-13-19/h5-7,10-11,14,16H,2-4,8-9,12-13,18H2,1H3/t14-,16-/m0/s1
InChIKeyMWUHAGJCIKJPKH-HOCLYGCPSA-N
MW274.41 g/mol
LogP3.12
Rot. Bonds3

About (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one

(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one (PubChem CID 99627539) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
PubChem CID99627539
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
SMILESC[C@H](C(=O)N1CCCCCCC1)[C@H](N)c1ccccc1
InChIInChI=1S/C17H26N2O/c1-14(16(18)15-10-6-5-7-11-15)17(20)19-12-8-3-2-4-9-13-19/h5-7,10-11,14,16H,2-4,8-9,12-13,18H2,1H3/t14-,16-/m0/s1
InChIKeyMWUHAGJCIKJPKH-HOCLYGCPSA-N
XLogP3.12
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S,3R)-3-hydroxy-2-methyl-3-phenyl-1-piperidin-1-ylpropan-1-one
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3-amino-1-(4-benzoylpiperazin-1-yl)-2-methyl-3-phenylpropan-1-one;hydrochloride
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3-amino-1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-methyl-3-phenylpropan-1-one;dihydrochloride
CID 119871606
3-amino-1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-methyl-3-phenylpropan-1-one
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(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 119827962
4-(3-amino-2-methyl-3-phenylpropanoyl)-N-ethylpiperazine-1-carboxamide
CID 119695716
3-amino-2-methyl-3-phenyl-1-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119899894
3-amino-2-methyl-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119827961

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one?
The IUPAC name of (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one (CID 99627539) is (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one.
What is the SMILES notation for (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one?
The canonical SMILES for (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one is C[C@H](C(=O)N1CCCCCCC1)[C@H](N)c1ccccc1.
What is the InChIKey of (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one?
The InChIKey is MWUHAGJCIKJPKH-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14(16(18)15-10-6-5-7-11-15)17(20)19-12-8-3-2-4-9-13-19/h5-7,10-11,14,16H,2-4,8-9,12-13,18H2,1H3/t14-,16-/m0/s1.
What are the key properties of (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one?
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one has a molecular weight of 274.41 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 99627539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).