(2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one

C12H18N2O — CID 53235046

IUPAC(2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one
SMILESC[C@@H](CN(C)C)C(=O)c1cccc(N)c1
InChIInChI=1S/C12H18N2O/c1-9(8-14(2)3)12(15)10-5-4-6-11(13)7-10/h4-7,9H,8,13H2,1-3H3/t9-/m0/s1
InChIKeyMVDVHVYGWVOMQD-VIFPVBQESA-N
MW206.29 g/mol
LogP1.65
Rot. Bonds4

About (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one

(2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one (PubChem CID 53235046) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one
PubChem CID53235046
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one
SMILESC[C@@H](CN(C)C)C(=O)c1cccc(N)c1
InChIInChI=1S/C12H18N2O/c1-9(8-14(2)3)12(15)10-5-4-6-11(13)7-10/h4-7,9H,8,13H2,1-3H3/t9-/m0/s1
InChIKeyMVDVHVYGWVOMQD-VIFPVBQESA-N
XLogP1.65
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-(dimethylamino)-2-methylpropan-1-one
CID 11747400
4-(3-aminophenyl)-3-methyl-4-oxobutanoic acid
CID 15111552
1-(3-aminophenyl)-2-methyl-4-(methylamino)butan-1-one;hydrochloride
CID 20528448
3-(dimethylamino)-2-methyl-1-(3-prop-2-enoxyphenyl)propan-1-one
CID 90058025
3-amino-N,N-bis(3-methylbutyl)benzamide
CID 60939254
1-(3-aminophenyl)-2,2-dichloroethanone
CID 45081008
2-methylpropyl 3-aminobenzoate
CID 15914844
3-amino-N-ethyl-N-propan-2-ylbenzamide;hydrochloride
CID 119705659
3-amino-N,N-bis[3-(dimethylamino)propyl]benzamide
CID 11404016
2-methyl-3-[methyl(propan-2-yl)amino]-1-phenylpropan-1-one
CID 62611631
3-amino-N-(3-hydroxy-2-methylpropyl)benzamide
CID 65032070
3-amino-N-(2-amino-2-oxoethyl)-N-propan-2-ylbenzamide
CID 43572610

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one?
The IUPAC name of (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one (CID 53235046) is (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one.
What is the SMILES notation for (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one?
The canonical SMILES for (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one is C[C@@H](CN(C)C)C(=O)c1cccc(N)c1.
What is the InChIKey of (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one?
The InChIKey is MVDVHVYGWVOMQD-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N2O/c1-9(8-14(2)3)12(15)10-5-4-6-11(13)7-10/h4-7,9H,8,13H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one?
(2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one has a molecular weight of 206.29 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-aminophenyl)-3-(dimethylamino)-2-methylpropan-1-one is sourced from PubChem (CID 53235046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).