1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one

C12H18N2O2 — CID 116746767

IUPAC1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one
SMILESCCC(C)(OC)C(=O)Cc1cnccc1N
InChIInChI=1S/C12H18N2O2/c1-4-12(2,16-3)11(15)7-9-8-14-6-5-10(9)13/h5-6,8H,4,7H2,1-3H3,(H2,13,14)
InChIKeyNHTOBBPYDVZQMR-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.59
Rot. Bonds5

About 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one

1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one (PubChem CID 116746767) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one.

Molecular Properties

Compound Name1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one
PubChem CID116746767
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one
SMILESCCC(C)(OC)C(=O)Cc1cnccc1N
InChIInChI=1S/C12H18N2O2/c1-4-12(2,16-3)11(15)7-9-8-14-6-5-10(9)13/h5-6,8H,4,7H2,1-3H3,(H2,13,14)
InChIKeyNHTOBBPYDVZQMR-UHFFFAOYSA-N
XLogP1.59
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-amino-3-pyridinyl)-3-ethoxy-3-methylpentan-2-one
CID 116747071
3-amino-1-(4-amino-3-pyridinyl)-3-cyclopropylbutan-2-one
CID 116558468
1-(4-amino-3-pyridinyl)-3-(4-fluorophenyl)-3-methylbutan-2-one
CID 64759762
1-(4-amino-3-pyridinyl)-3-methoxybutan-2-one
CID 79617121
4-amino-1-(4-amino-3-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608441
1-(4-amino-3-pyridinyl)-3-methylbut-3-en-2-one
CID 103446391
3-(4-methoxy-4-methylpentyl)pyridin-4-amine
CID 103037376
1-(5-ethyl-2-pyridinyl)-3-methoxy-3-methylpentan-2-one
CID 116746778
1-(4-amino-3-pyridinyl)-4-(2-methoxyethoxy)butan-2-one
CID 102927478
4-(4-amino-3-pyridinyl)butan-2-one
CID 64522504
1-(4-amino-3-pyridinyl)-3-ethylpentane-2,3-diol
CID 103449230
1-(4-amino-3-pyridinyl)-3-(propylamino)propan-2-one
CID 116562799

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one?
The IUPAC name of 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one (CID 116746767) is 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one.
What is the SMILES notation for 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one?
The canonical SMILES for 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one is CCC(C)(OC)C(=O)Cc1cnccc1N.
What is the InChIKey of 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one?
The InChIKey is NHTOBBPYDVZQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-4-12(2,16-3)11(15)7-9-8-14-6-5-10(9)13/h5-6,8H,4,7H2,1-3H3,(H2,13,14).
What are the key properties of 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one?
1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one has a molecular weight of 222.29 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-pyridinyl)-3-methoxy-3-methylpentan-2-one is sourced from PubChem (CID 116746767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).