4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one

C13H19ClN2O — CID 116608406

IUPAC4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
SMILESCC(C)(C)C(N)CC(=O)Cc1ccncc1Cl
InChIInChI=1S/C13H19ClN2O/c1-13(2,3)12(15)7-10(17)6-9-4-5-16-8-11(9)14/h4-5,8,12H,6-7,15H2,1-3H3
InChIKeyFLWHNYXVLKBZGB-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.61
Rot. Bonds4

About 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one

4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one (PubChem CID 116608406) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one.

Molecular Properties

Compound Name4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
PubChem CID116608406
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
SMILESCC(C)(C)C(N)CC(=O)Cc1ccncc1Cl
InChIInChI=1S/C13H19ClN2O/c1-13(2,3)12(15)7-10(17)6-9-4-5-16-8-11(9)14/h4-5,8,12H,6-7,15H2,1-3H3
InChIKeyFLWHNYXVLKBZGB-UHFFFAOYSA-N
XLogP2.61
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

4-amino-1-(4-amino-3-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608441
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
1-(tert-butylamino)-3-(3-chloro-4-pyridinyl)propan-2-one
CID 116588823
1-(3-chloro-4-pyridinyl)-3-(dimethylamino)-3-methylbutan-2-one
CID 79047726
1-(3-chloro-4-pyridinyl)-3-(prop-2-ynylamino)propan-2-one
CID 116589399
(2S)-2-amino-3-(3-chloro-4-pyridinyl)propanoic acid
CID 103693022
1-(3-chloro-4-pyridinyl)-5-hydroxypentan-2-one
CID 106677511
1-(3-chloro-4-pyridinyl)octan-2-one
CID 114753056
1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
CID 112655389
1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724281
3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one
CID 116593688
1-(3-chloro-4-pyridinyl)-3-methylbutane-2,3-diol
CID 103449011

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one?
The IUPAC name of 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one (CID 116608406) is 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one.
What is the SMILES notation for 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one?
The canonical SMILES for 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one is CC(C)(C)C(N)CC(=O)Cc1ccncc1Cl.
What is the InChIKey of 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one?
The InChIKey is FLWHNYXVLKBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-13(2,3)12(15)7-10(17)6-9-4-5-16-8-11(9)14/h4-5,8,12H,6-7,15H2,1-3H3.
What are the key properties of 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one?
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one has a molecular weight of 254.76 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one is sourced from PubChem (CID 116608406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).