4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine

C17H19ClN2O — CID 82025212

IUPAC4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCCC1CN(Cc2ccc(Cl)cc2)c2cc(N)ccc2O1
InChIInChI=1S/C17H19ClN2O/c1-2-15-11-20(10-12-3-5-13(18)6-4-12)16-9-14(19)7-8-17(16)21-15/h3-9,15H,2,10-11,19H2,1H3
InChIKeyZQCJNMUSXBCLMY-UHFFFAOYSA-N
MW302.81 g/mol
LogP4.10
Rot. Bonds3

About 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine

4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine (PubChem CID 82025212) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine
PubChem CID82025212
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCCC1CN(Cc2ccc(Cl)cc2)c2cc(N)ccc2O1
InChIInChI=1S/C17H19ClN2O/c1-2-15-11-20(10-12-3-5-13(18)6-4-12)16-9-14(19)7-8-17(16)21-15/h3-9,15H,2,10-11,19H2,1H3
InChIKeyZQCJNMUSXBCLMY-UHFFFAOYSA-N
XLogP4.10
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 54.10
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 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine (CID 82025212) is 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine is CCC1CN(Cc2ccc(Cl)cc2)c2cc(N)ccc2O1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The InChIKey is ZQCJNMUSXBCLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-2-15-11-20(10-12-3-5-13(18)6-4-12)16-9-14(19)7-8-17(16)21-15/h3-9,15H,2,10-11,19H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine?
4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine has a molecular weight of 302.81 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine is sourced from PubChem (CID 82025212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).