4-(1,4-oxazepan-4-ylmethyl)aniline

C12H18N2O — CID 62988786

IUPAC4-(1,4-oxazepan-4-ylmethyl)aniline
SMILESNc1ccc(CN2CCCOCC2)cc1
InChIInChI=1S/C12H18N2O/c13-12-4-2-11(3-5-12)10-14-6-1-8-15-9-7-14/h2-5H,1,6-10,13H2
InChIKeyIYFXQNPKCDXZBI-UHFFFAOYSA-N
MW206.29 g/mol
LogP1.49
Rot. Bonds2

About 4-(1,4-oxazepan-4-ylmethyl)aniline

4-(1,4-oxazepan-4-ylmethyl)aniline (PubChem CID 62988786) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 4-(1,4-oxazepan-4-ylmethyl)aniline.

Molecular Properties

Compound Name4-(1,4-oxazepan-4-ylmethyl)aniline
PubChem CID62988786
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name4-(1,4-oxazepan-4-ylmethyl)aniline
SMILESNc1ccc(CN2CCCOCC2)cc1
InChIInChI=1S/C12H18N2O/c13-12-4-2-11(3-5-12)10-14-6-1-8-15-9-7-14/h2-5H,1,6-10,13H2
InChIKeyIYFXQNPKCDXZBI-UHFFFAOYSA-N
XLogP1.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,4-oxazepan-4-ylmethyl)aniline?
The IUPAC name of 4-(1,4-oxazepan-4-ylmethyl)aniline (CID 62988786) is 4-(1,4-oxazepan-4-ylmethyl)aniline.
What is the SMILES notation for 4-(1,4-oxazepan-4-ylmethyl)aniline?
The canonical SMILES for 4-(1,4-oxazepan-4-ylmethyl)aniline is Nc1ccc(CN2CCCOCC2)cc1.
What is the InChIKey of 4-(1,4-oxazepan-4-ylmethyl)aniline?
The InChIKey is IYFXQNPKCDXZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O/c13-12-4-2-11(3-5-12)10-14-6-1-8-15-9-7-14/h2-5H,1,6-10,13H2.
What are the key properties of 4-(1,4-oxazepan-4-ylmethyl)aniline?
4-(1,4-oxazepan-4-ylmethyl)aniline has a molecular weight of 206.29 g/mol, XLogP of 1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,4-oxazepan-4-ylmethyl)aniline is sourced from PubChem (CID 62988786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).