1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone

C13H18N2O2 — CID 116603133

IUPAC1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone
SMILESNCC1(C(=O)Cc2cccnc2)CCOCC1
InChIInChI=1S/C13H18N2O2/c14-10-13(3-6-17-7-4-13)12(16)8-11-2-1-5-15-9-11/h1-2,5,9H,3-4,6-8,10,14H2
InChIKeyCRMAKWNLBFMLGO-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.95
Rot. Bonds4

About 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone

1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone (PubChem CID 116603133) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone.

Molecular Properties

Compound Name1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone
PubChem CID116603133
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone
SMILESNCC1(C(=O)Cc2cccnc2)CCOCC1
InChIInChI=1S/C13H18N2O2/c14-10-13(3-6-17-7-4-13)12(16)8-11-2-1-5-15-9-11/h1-2,5,9H,3-4,6-8,10,14H2
InChIKeyCRMAKWNLBFMLGO-UHFFFAOYSA-N
XLogP0.95
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-pyridin-3-ylethyl)oxane-4-carboxylic acid
CID 79425505
methyl 4-[(pyridin-3-ylmethylamino)methyl]oxane-4-carboxylate
CID 86788957
1-[4-(aminomethyl)oxan-4-yl]-2-(2,6-dimethylphenyl)ethanone
CID 116603088
1-[1-(2-methylpropyl)cyclopentyl]-2-pyridin-3-ylethanone
CID 115799062
1-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylethanone
CID 79921687
2-pyridin-3-ylacetyl chloride
CID 14697475
N-(1,9-dioxaspiro[5.5]undecan-4-yl)-2-pyridin-3-ylacetamide
CID 77087174
[4-(aminomethyl)oxan-4-yl]-pyridin-3-ylmethanol
CID 79134625
1-(aminomethyl)-4-methyl-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 115441427
1-[4-(aminomethyl)oxan-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116603234
1-(1-methoxycycloheptyl)-2-pyridin-3-ylethanone
CID 116750546
4-(aminomethyl)-N-(4-methyl-3-pyridinyl)oxane-4-carboxamide
CID 63327479

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone?
The IUPAC name of 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone (CID 116603133) is 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone.
What is the SMILES notation for 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone?
The canonical SMILES for 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone is NCC1(C(=O)Cc2cccnc2)CCOCC1.
What is the InChIKey of 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone?
The InChIKey is CRMAKWNLBFMLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-10-13(3-6-17-7-4-13)12(16)8-11-2-1-5-15-9-11/h1-2,5,9H,3-4,6-8,10,14H2.
What are the key properties of 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone?
1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone has a molecular weight of 234.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)oxan-4-yl]-2-pyridin-3-ylethanone is sourced from PubChem (CID 116603133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).