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

C16H17ClN2O — CID 82025211

IUPAC4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCC1CN(Cc2ccc(Cl)cc2)c2cc(N)ccc2O1
InChIInChI=1S/C16H17ClN2O/c1-11-9-19(10-12-2-4-13(17)5-3-12)15-8-14(18)6-7-16(15)20-11/h2-8,11H,9-10,18H2,1H3
InChIKeyQJXYQDGFNBRNNE-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.71
Rot. Bonds2

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

4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine (PubChem CID 82025211) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
PubChem CID82025211
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCC1CN(Cc2ccc(Cl)cc2)c2cc(N)ccc2O1
InChIInChI=1S/C16H17ClN2O/c1-11-9-19(10-12-2-4-13(17)5-3-12)15-8-14(18)6-7-16(15)20-11/h2-8,11H,9-10,18H2,1H3
InChIKeyQJXYQDGFNBRNNE-UHFFFAOYSA-N
XLogP3.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.71
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-ethyl-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025212
2-methyl-4-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025229
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetic acid
CID 82025188
methyl 4-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1H-pyrrole-2-carboxylate
CID 75511027
2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanamine
CID 82142287
propyl 2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetate
CID 82025175
6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 71988639
[4-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
CID 82339059
2-(6-amino-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-N-butan-2-ylacetamide
CID 82025155
2-(6-ethyl-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82142924
5-[(2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)methyl]-1,3-thiazol-2-amine
CID 120903458
(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)methanamine
CID 82096688

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine (CID 82025211) is 4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine is CC1CN(Cc2ccc(Cl)cc2)c2cc(N)ccc2O1.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine?
The InChIKey is QJXYQDGFNBRNNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-11-9-19(10-12-2-4-13(17)5-3-12)15-8-14(18)6-7-16(15)20-11/h2-8,11H,9-10,18H2,1H3.
What are the key properties of 4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine?
4-[(4-chlorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-6-amine has a molecular weight of 288.78 g/mol, XLogP of 3.71, 2 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-methyl-2,3-dihydro-1,4-benzoxazin-6-amine is sourced from PubChem (CID 82025211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).