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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Related Compounds

4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025211
2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025339
2-ethyl-4-pentyl-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025271
2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025387
3-amino-1-(2-ethyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340461
3-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 58532625
2-amino-1-(2,4-diethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340408
2-methyl-4-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025229
4-benzyl-6-chloro-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 59367840
2-[2-(2-ethyl-6-propan-2-yl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]ethanamine
CID 82143067
diethyl 2-[[(2R)-6-chloro-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]methylidene]propanedioate
CID 92687585
2-[2-[4-[2-[4-[(3-chlorophenyl)methyl]-6-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]ethoxy]phenyl]ethyl]guanidine
CID 67623059

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).