[(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

C16H17ClN2O2 — CID 68550490

IUPAC[(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESCOc1ccc(-c2cccc3c2O[C@@H](CN)CN3)c(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-20-10-5-6-12(14(17)7-10)13-3-2-4-15-16(13)21-11(8-18)9-19-15/h2-7,11,19H,8-9,18H2,1H3/t11-/m0/s1
InChIKeyCSQCJLZNGCTIBJ-NSHDSACASA-N
MW304.78 g/mol
LogP3.15
Rot. Bonds3

About [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine

[(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (PubChem CID 68550490) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.

Molecular Properties

Compound Name[(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
PubChem CID68550490
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name[(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine
SMILESCOc1ccc(-c2cccc3c2O[C@@H](CN)CN3)c(Cl)c1
InChIInChI=1S/C16H17ClN2O2/c1-20-10-5-6-12(14(17)7-10)13-3-2-4-15-16(13)21-11(8-18)9-19-15/h2-7,11,19H,8-9,18H2,1H3/t11-/m0/s1
InChIKeyCSQCJLZNGCTIBJ-NSHDSACASA-N
XLogP3.15
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The IUPAC name of [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine (CID 68550490) is [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine.
What is the SMILES notation for [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The canonical SMILES for [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is COc1ccc(-c2cccc3c2O[C@@H](CN)CN3)c(Cl)c1.
What is the InChIKey of [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
The InChIKey is CSQCJLZNGCTIBJ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-20-10-5-6-12(14(17)7-10)13-3-2-4-15-16(13)21-11(8-18)9-19-15/h2-7,11,19H,8-9,18H2,1H3/t11-/m0/s1.
What are the key properties of [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine?
[(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine has a molecular weight of 304.78 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-8-(2-chloro-4-methoxyphenyl)-3,4-dihydro-2H-1,4-benzoxazin-2-yl]methanamine is sourced from PubChem (CID 68550490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).