2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine

C13H21N3O — CID 62968313

IUPAC2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESc1cncc(CNCCN2CCCOCC2)c1
InChIInChI=1S/C13H21N3O/c1-3-13(11-14-4-1)12-15-5-7-16-6-2-9-17-10-8-16/h1,3-4,11,15H,2,5-10,12H2
InChIKeySCRQFQHBCYPUPH-UHFFFAOYSA-N
MW235.33 g/mol
LogP0.89
Rot. Bonds5

About 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine

2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine (PubChem CID 62968313) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine
PubChem CID62968313
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine
SMILESc1cncc(CNCCN2CCCOCC2)c1
InChIInChI=1S/C13H21N3O/c1-3-13(11-14-4-1)12-15-5-7-16-6-2-9-17-10-8-16/h1,3-4,11,15H,2,5-10,12H2
InChIKeySCRQFQHBCYPUPH-UHFFFAOYSA-N
XLogP0.89
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 50.89
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

2-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 108994762
2-methyl-1-(2-morpholin-4-ylethyl)-3-(pyridin-3-ylmethyl)guanidine
CID 111023394
1-(3-morpholin-4-ylpropyl)-3-(pyridin-3-ylmethyl)urea
CID 127566290
4-[4-[2-(pyridin-3-ylmethylamino)ethyl]piperazin-1-yl]aniline
CID 172594310
N,N-dimethyl-1-[2-(pyridin-3-ylmethylamino)ethyl]piperidin-4-amine
CID 62559867
6-N-(2-morpholin-4-ylethyl)-4-N-(pyridin-3-ylmethyl)pyrimidine-4,5,6-triamine
CID 22542884
N-[[1-(morpholin-4-ylmethyl)cyclohexyl]methyl]-1-pyridin-3-ylmethanamine
CID 71860476
5-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
CID 109185798
16-(pyridin-3-ylmethyl)-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
CID 11523230
(Z)-2-cyano-3-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837388
2-(2-morpholin-4-ylethylamino)-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 109168044
1-(2-morpholin-4-ylethyl)-3-pyridin-3-ylthiourea
CID 18286603

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine?
The IUPAC name of 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine (CID 62968313) is 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine?
The canonical SMILES for 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine is c1cncc(CNCCN2CCCOCC2)c1.
What is the InChIKey of 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine?
The InChIKey is SCRQFQHBCYPUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-13(11-14-4-1)12-15-5-7-16-6-2-9-17-10-8-16/h1,3-4,11,15H,2,5-10,12H2.
What are the key properties of 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine?
2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine has a molecular weight of 235.33 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-oxazepan-4-yl)-N-(pyridin-3-ylmethyl)ethanamine is sourced from PubChem (CID 62968313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).