2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine

C13H20N2O — CID 63786659

IUPAC2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESNCCc1ccc(N2CCCOCC2)cc1
InChIInChI=1S/C13H20N2O/c14-7-6-12-2-4-13(5-3-12)15-8-1-10-16-11-9-15/h2-5H,1,6-11,14H2
InChIKeyBIKQPXBCIQODTD-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.41
Rot. Bonds3

About 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine

2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine (PubChem CID 63786659) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine
PubChem CID63786659
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESNCCc1ccc(N2CCCOCC2)cc1
InChIInChI=1S/C13H20N2O/c14-7-6-12-2-4-13(5-3-12)15-8-1-10-16-11-9-15/h2-5H,1,6-11,14H2
InChIKeyBIKQPXBCIQODTD-UHFFFAOYSA-N
XLogP1.41
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-morpholin-4-ylphenyl)ethanamine
CID 23009596
2-[4-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)phenyl]ethanamine
CID 170868542
4-[4-(bromomethyl)phenyl]-1,4-oxazepane
CID 107082990
4-(4-pyrrolidin-1-ylphenyl)morpholine
CID 67305085
[2-fluoro-4-(1,4-oxazepan-4-yl)phenyl]methanamine
CID 115366849
3-[4-(azepan-1-yl)phenyl]propan-1-amine
CID 28806979
5-(4-morpholin-4-ylphenyl)pentanamide
CID 155168497
4-(4-iodophenyl)-1,4-oxazepane
CID 121246914
1-[4-(2-aminoethyl)phenyl]piperidin-4-ol
CID 83822441
4-(4-morpholin-4-ylphenyl)butan-2-amine
CID 23009589
N-[[4-(1,4-oxazepan-4-yl)phenyl]methyl]cyclopropanamine
CID 62974165
N-methyl-2-(4-morpholin-4-ylphenyl)ethanamine
CID 82616430

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The IUPAC name of 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine (CID 63786659) is 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The canonical SMILES for 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine is NCCc1ccc(N2CCCOCC2)cc1.
What is the InChIKey of 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The InChIKey is BIKQPXBCIQODTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c14-7-6-12-2-4-13(5-3-12)15-8-1-10-16-11-9-15/h2-5H,1,6-11,14H2.
What are the key properties of 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine has a molecular weight of 220.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,4-oxazepan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 63786659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).