(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one

C18H30N2O3 — CID 158587463

IUPAC(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one
SMILESCN[C@@H](Cc1ccc(O)cc1)C(C)=O.CN[C@H](C(C)=O)C(C)C
InChIInChI=1S/C11H15NO2.C7H15NO/c1-8(13)11(12-2)7-9-3-5-10(14)6-4-9;1-5(2)7(8-4)6(3)9/h3-6,11-12,14H,7H2,1-2H3;5,7-8H,1-4H3/t11-;7-/m00/s1
InChIKeyHTZVMZYKALNSKS-VNZOWGDASA-N
MW322.45 g/mol
LogP1.93
Rot. Bonds7

About (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one

(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one (PubChem CID 158587463) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one.

Molecular Properties

Compound Name(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one
PubChem CID158587463
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC Name(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one
SMILESCN[C@@H](Cc1ccc(O)cc1)C(C)=O.CN[C@H](C(C)=O)C(C)C
InChIInChI=1S/C11H15NO2.C7H15NO/c1-8(13)11(12-2)7-9-3-5-10(14)6-4-9;1-5(2)7(8-4)6(3)9/h3-6,11-12,14H,7H2,1-2H3;5,7-8H,1-4H3/t11-;7-/m00/s1
InChIKeyHTZVMZYKALNSKS-VNZOWGDASA-N
XLogP1.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-(methylamino)-4-(4-methylphenyl)butan-2-one
CID 58858482
3-(4-hydroxyphenyl)-2-(methylamino)-N'-(3-oxobutan-2-yl)propanehydrazide
CID 169232226
(2R)-3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid;hydrochloride
CID 56845306
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
(3S)-3-(methylamino)-4-(4-phenylphenyl)butan-2-one
CID 59048252
N-[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-1-(4-hydroxyphenyl)-3-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-2-methylpropanamide
CID 167132933
azane;3-(4-hydroxyphenyl)-2-(methylamino)propanamide;3-(4-hydroxyphenyl)-2-(methylamino)propanoic acid
CID 158661642
2-amino-N-[1-(4-hydroxyphenyl)-3-oxobutan-2-yl]acetamide
CID 18682976
(3S)-3-(methylamino)-4-[4-[(E)-prop-1-enyl]phenyl]butan-2-one
CID 58904378
(2S)-2-[[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanamide
CID 7023501
[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 155091237
methane;4-methyl-3-(methylamino)pentan-2-one
CID 158029280

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one?
The IUPAC name of (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one (CID 158587463) is (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one.
What is the SMILES notation for (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one?
The canonical SMILES for (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one is CN[C@@H](Cc1ccc(O)cc1)C(C)=O.CN[C@H](C(C)=O)C(C)C.
What is the InChIKey of (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one?
The InChIKey is HTZVMZYKALNSKS-VNZOWGDASA-N. The full InChI is InChI=1S/C11H15NO2.C7H15NO/c1-8(13)11(12-2)7-9-3-5-10(14)6-4-9;1-5(2)7(8-4)6(3)9/h3-6,11-12,14H,7H2,1-2H3;5,7-8H,1-4H3/t11-;7-/m00/s1.
What are the key properties of (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one?
(3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one has a molecular weight of 322.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-hydroxyphenyl)-3-(methylamino)butan-2-one;(3S)-4-methyl-3-(methylamino)pentan-2-one is sourced from PubChem (CID 158587463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).