3-[1-(1,4-oxazepan-4-yl)ethyl]aniline

C13H20N2O — CID 62987222

IUPAC3-[1-(1,4-oxazepan-4-yl)ethyl]aniline
SMILESCC(c1cccc(N)c1)N1CCCOCC1
InChIInChI=1S/C13H20N2O/c1-11(12-4-2-5-13(14)10-12)15-6-3-8-16-9-7-15/h2,4-5,10-11H,3,6-9,14H2,1H3
InChIKeyHOBAVPNXSGULHE-UHFFFAOYSA-N
MW220.32 g/mol
LogP2.05
Rot. Bonds2

About 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline

3-[1-(1,4-oxazepan-4-yl)ethyl]aniline (PubChem CID 62987222) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[1-(1,4-oxazepan-4-yl)ethyl]aniline
PubChem CID62987222
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name3-[1-(1,4-oxazepan-4-yl)ethyl]aniline
SMILESCC(c1cccc(N)c1)N1CCCOCC1
InChIInChI=1S/C13H20N2O/c1-11(12-4-2-5-13(14)10-12)15-6-3-8-16-9-7-15/h2,4-5,10-11H,3,6-9,14H2,1H3
InChIKeyHOBAVPNXSGULHE-UHFFFAOYSA-N
XLogP2.05
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(azepan-1-yl)ethyl]aniline
CID 61262195
3-[1-(2-methylmorpholin-4-yl)ethyl]aniline
CID 61262196
4-(1-morpholin-4-ylethyl)aniline
CID 50987527
3-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]aniline
CID 62937705
3-[1-(3-methylpiperidin-1-yl)ethyl]aniline
CID 61262194
7,16-bis[(1R)-1-phenylethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadecane
CID 12990897
4-(1-phenylethyl)morpholine;hydrochloride
CID 3057369
1-[1-(3-aminophenyl)ethyl]pyrrolidine-3,4-diol
CID 106667852
3-[1-(2-azaspiro[3.3]heptan-2-yl)ethyl]aniline
CID 79689666
3-(1-pyrrolidin-1-ylethyl)phenol
CID 13017918
3-[1-(3,5-dimethylpiperidin-1-yl)ethyl]aniline
CID 61263126
3-methyl-2-(1,4-oxazepan-4-yl)-1-phenylbutan-1-amine
CID 62987642

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline?
The IUPAC name of 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline (CID 62987222) is 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline.
What is the SMILES notation for 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline?
The canonical SMILES for 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline is CC(c1cccc(N)c1)N1CCCOCC1.
What is the InChIKey of 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline?
The InChIKey is HOBAVPNXSGULHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-11(12-4-2-5-13(14)10-12)15-6-3-8-16-9-7-15/h2,4-5,10-11H,3,6-9,14H2,1H3.
What are the key properties of 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline?
3-[1-(1,4-oxazepan-4-yl)ethyl]aniline has a molecular weight of 220.32 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,4-oxazepan-4-yl)ethyl]aniline is sourced from PubChem (CID 62987222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).