3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one

C12H17ClN2O2 — CID 116593688

IUPAC3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-17-6-2-3-11(14)12(16)7-9-4-5-15-8-10(9)13/h4-5,8,11H,2-3,6-7,14H2,1H3
InChIKeyKIXKRWLJTYOKML-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.60
Rot. Bonds7

About 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one

3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one (PubChem CID 116593688) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one.

Molecular Properties

Compound Name3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one
PubChem CID116593688
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ccncc1Cl
InChIInChI=1S/C12H17ClN2O2/c1-17-6-2-3-11(14)12(16)7-9-4-5-15-8-10(9)13/h4-5,8,11H,2-3,6-7,14H2,1H3
InChIKeyKIXKRWLJTYOKML-UHFFFAOYSA-N
XLogP1.60
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
3-amino-6-methoxy-1-(1,3-thiazol-5-yl)hexan-2-one
CID 116593776
1-(3-chloro-4-pyridinyl)-3-propylhexan-2-one
CID 112655389
3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one
CID 114350472
2-amino-5-methoxy-1-pyridin-3-ylpentan-1-one
CID 116593749
(2S)-2-amino-3-(3-chloro-4-pyridinyl)propanoic acid
CID 103693022
3-amino-1,6-dimethoxyhexan-2-one
CID 116593700
2-amino-N-(8-chloroquinolin-5-yl)-5-methoxypentanamide
CID 81071022
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608406
2-amino-5-methoxy-N-pyrimidin-5-ylpentanamide
CID 107588458
3-amino-6-methoxy-1-(2-methyl-1,3-thiazol-4-yl)hexan-2-one
CID 116593839
2-methoxyethyl 4-chloropyridine-3-carboxylate
CID 115885964

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one?
The IUPAC name of 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one (CID 116593688) is 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one.
What is the SMILES notation for 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one?
The canonical SMILES for 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one is COCCCC(N)C(=O)Cc1ccncc1Cl.
What is the InChIKey of 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one?
The InChIKey is KIXKRWLJTYOKML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-17-6-2-3-11(14)12(16)7-9-4-5-15-8-10(9)13/h4-5,8,11H,2-3,6-7,14H2,1H3.
What are the key properties of 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one?
3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one has a molecular weight of 256.73 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3-chloro-4-pyridinyl)-6-methoxyhexan-2-one is sourced from PubChem (CID 116593688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).