(3S)-3-amino-4-(2-ethylphenyl)butan-2-one

C12H17NO — CID 177035778

IUPAC(3S)-3-amino-4-(2-ethylphenyl)butan-2-one
SMILESCCc1ccccc1C[C@H](N)C(C)=O
InChIInChI=1S/C12H17NO/c1-3-10-6-4-5-7-11(10)8-12(13)9(2)14/h4-7,12H,3,8,13H2,1-2H3/t12-/m0/s1
InChIKeyQBBSELLAVHXMGB-LBPRGKRZSA-N
MW191.27 g/mol
LogP1.71
Rot. Bonds4

About (3S)-3-amino-4-(2-ethylphenyl)butan-2-one

(3S)-3-amino-4-(2-ethylphenyl)butan-2-one (PubChem CID 177035778) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3S)-3-amino-4-(2-ethylphenyl)butan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-4-(2-ethylphenyl)butan-2-one
PubChem CID177035778
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3S)-3-amino-4-(2-ethylphenyl)butan-2-one
SMILESCCc1ccccc1C[C@H](N)C(C)=O
InChIInChI=1S/C12H17NO/c1-3-10-6-4-5-7-11(10)8-12(13)9(2)14/h4-7,12H,3,8,13H2,1-2H3/t12-/m0/s1
InChIKeyQBBSELLAVHXMGB-LBPRGKRZSA-N
XLogP1.71
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-4-naphthalen-1-ylbutan-2-one
CID 90132705
(3S)-3-amino-4-(2-cyclopropylphenyl)butan-2-one
CID 90076481
1-amino-1-(2-ethylphenyl)propan-2-one
CID 55294273
2-amino-3-[2-(fluoromethyl)phenyl]propanoic acid
CID 18439515
(3R)-3-amino-4-(4-phenylphenyl)butan-2-one
CID 159098025
carbonic acid;1,2-diethylbenzene
CID 89388803
methyl (2S)-2-amino-3-[2-(2-ethylphenyl)phenyl]propanoate
CID 90931571
3-amino-5-phenylpentan-2-one;propane
CID 143988472
3-amino-4-(4-phenylphenyl)butan-2-one;ethane
CID 176709550
2-amino-3-(2-ethoxyphenyl)propanoic acid
CID 4241494
2-amino-3-[2-(2-fluoro-2-methylpropyl)phenyl]propanoic acid
CID 117350993
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(2-ethylphenyl)butan-2-one?
The IUPAC name of (3S)-3-amino-4-(2-ethylphenyl)butan-2-one (CID 177035778) is (3S)-3-amino-4-(2-ethylphenyl)butan-2-one.
What is the SMILES notation for (3S)-3-amino-4-(2-ethylphenyl)butan-2-one?
The canonical SMILES for (3S)-3-amino-4-(2-ethylphenyl)butan-2-one is CCc1ccccc1C[C@H](N)C(C)=O.
What is the InChIKey of (3S)-3-amino-4-(2-ethylphenyl)butan-2-one?
The InChIKey is QBBSELLAVHXMGB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H17NO/c1-3-10-6-4-5-7-11(10)8-12(13)9(2)14/h4-7,12H,3,8,13H2,1-2H3/t12-/m0/s1.
What are the key properties of (3S)-3-amino-4-(2-ethylphenyl)butan-2-one?
(3S)-3-amino-4-(2-ethylphenyl)butan-2-one has a molecular weight of 191.27 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(2-ethylphenyl)butan-2-one is sourced from PubChem (CID 177035778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).