4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline

C15H24N2O — CID 113419983

IUPAC4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline
SMILESCC(CCN1CCCOCC1)c1ccc(N)cc1
InChIInChI=1S/C15H24N2O/c1-13(14-3-5-15(16)6-4-14)7-9-17-8-2-11-18-12-10-17/h3-6,13H,2,7-12,16H2,1H3
InChIKeyAXLCLLKFDJSEED-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.48
Rot. Bonds4

About 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline

4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline (PubChem CID 113419983) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline.

Molecular Properties

Compound Name4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline
PubChem CID113419983
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline
SMILESCC(CCN1CCCOCC1)c1ccc(N)cc1
InChIInChI=1S/C15H24N2O/c1-13(14-3-5-15(16)6-4-14)7-9-17-8-2-11-18-12-10-17/h3-6,13H,2,7-12,16H2,1H3
InChIKeyAXLCLLKFDJSEED-UHFFFAOYSA-N
XLogP2.48
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.48
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

4-[4-(4-methyl-1,4-diazepan-1-yl)butan-2-yl]aniline
CID 104501420
4-[4-(4-methylsulfonylpiperazin-1-yl)butan-2-yl]aniline
CID 104501653
4-(1,4-oxazepan-4-ylmethyl)aniline
CID 62988786
3-morpholin-4-yl-1-(4-propan-2-ylphenyl)propan-1-ol
CID 82105505
4-[4-(3-pyrrolidin-1-ylpyrrolidin-1-yl)butan-2-yl]aniline
CID 104501664
4-[4-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]aniline
CID 106314952
4-[4-(3,3-diethylpyrrolidin-1-yl)butan-2-yl]aniline
CID 104501748
(3S,4R)-3-hydroxy-4-methyl-6-(1,4-oxazepan-4-yl)hexanamide
CID 118882622
1-(4-methylphenyl)-3-morpholin-4-ylpropan-1-amine
CID 62618530
4-(1-morpholin-4-ylethyl)aniline
CID 50987527
1-(4-chlorophenyl)-3-(1,4-oxazepan-4-yl)-N-propylpropan-1-amine
CID 62972105
N-ethyl-4-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987293

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline?
The IUPAC name of 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline (CID 113419983) is 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline.
What is the SMILES notation for 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline?
The canonical SMILES for 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline is CC(CCN1CCCOCC1)c1ccc(N)cc1.
What is the InChIKey of 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline?
The InChIKey is AXLCLLKFDJSEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-13(14-3-5-15(16)6-4-14)7-9-17-8-2-11-18-12-10-17/h3-6,13H,2,7-12,16H2,1H3.
What are the key properties of 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline?
4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline has a molecular weight of 248.37 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,4-oxazepan-4-yl)butan-2-yl]aniline is sourced from PubChem (CID 113419983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).