2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline

C15H15ClN2O — CID 117221511

IUPAC2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
SMILESNc1cc(CN2CCOc3ccccc32)ccc1Cl
InChIInChI=1S/C15H15ClN2O/c16-12-6-5-11(9-13(12)17)10-18-7-8-19-15-4-2-1-3-14(15)18/h1-6,9H,7-8,10,17H2
InChIKeySKBBNCCEBUDRPK-UHFFFAOYSA-N
MW274.75 g/mol
LogP3.32
Rot. Bonds2

About 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline

2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline (PubChem CID 117221511) has the molecular formula C15H15ClN2O and a molecular weight of 274.75 g/mol. Its IUPAC name is 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
PubChem CID117221511
Molecular FormulaC15H15ClN2O
Molecular Weight274.75 g/mol
Exact Mass274.09
IUPAC Name2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
SMILESNc1cc(CN2CCOc3ccccc32)ccc1Cl
InChIInChI=1S/C15H15ClN2O/c16-12-6-5-11(9-13(12)17)10-18-7-8-19-15-4-2-1-3-14(15)18/h1-6,9H,7-8,10,17H2
InChIKeySKBBNCCEBUDRPK-UHFFFAOYSA-N
XLogP3.32
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.75
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline?
The IUPAC name of 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline (CID 117221511) is 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline?
The canonical SMILES for 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline is Nc1cc(CN2CCOc3ccccc32)ccc1Cl.
What is the InChIKey of 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline?
The InChIKey is SKBBNCCEBUDRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O/c16-12-6-5-11(9-13(12)17)10-18-7-8-19-15-4-2-1-3-14(15)18/h1-6,9H,7-8,10,17H2.
What are the key properties of 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline?
2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline has a molecular weight of 274.75 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline is sourced from PubChem (CID 117221511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).