1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine

C23H23N3O3 — CID 174784172

IUPAC1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine
SMILESCc1cccc(C(N)CN2c3ccccc3COC2c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H23N3O3/c1-16-6-4-8-17(12-16)21(24)14-25-22-11-3-2-7-19(22)15-29-23(25)18-9-5-10-20(13-18)26(27)28/h2-13,21,23H,14-15,24H2,1H3
InChIKeyNXHLEKWPLMFVQC-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.64
Rot. Bonds5

About 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine

1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine (PubChem CID 174784172) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine.

Molecular Properties

Compound Name1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine
PubChem CID174784172
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine
SMILESCc1cccc(C(N)CN2c3ccccc3COC2c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H23N3O3/c1-16-6-4-8-17(12-16)21(24)14-25-22-11-3-2-7-19(22)15-29-23(25)18-9-5-10-20(13-18)26(27)28/h2-13,21,23H,14-15,24H2,1H3
InChIKeyNXHLEKWPLMFVQC-UHFFFAOYSA-N
XLogP4.64
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methoxyphenyl)-2-[2-(4-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]acetamide
CID 141405428
1-methyl-3-nitrobenzene
CID 7422
1-(3-nitrophenyl)butan-1-amine
CID 43200371
1-methyl-3-nitrobenzene chloride
CID 20509973
azane;1-methyl-3-nitrobenzene
CID 174504430
1-(3,3-diphenylpropyl)-2,6-dimethyl-4-(3-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid
CID 69426872
1-(2-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazin-3-yl]ethanone
CID 163869671
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
7-methyl-9-(3-nitrophenyl)-4,9-dihydro-3H-furo[3,4-b]quinolin-1-one
CID 12003198
3-(4-chlorophenyl)-2-(3-nitrophenyl)-2,4-dihydro-1,3-benzoxazine
CID 72697892
6-nitro-2-phenyl-4H-1,3-benzodioxine
CID 45117140
2-(2-methylmorpholin-4-yl)-1-(3-methylphenyl)ethanamine
CID 61310875

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine?
The IUPAC name of 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine (CID 174784172) is 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine.
What is the SMILES notation for 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine?
The canonical SMILES for 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine is Cc1cccc(C(N)CN2c3ccccc3COC2c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine?
The InChIKey is NXHLEKWPLMFVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-16-6-4-8-17(12-16)21(24)14-25-22-11-3-2-7-19(22)15-29-23(25)18-9-5-10-20(13-18)26(27)28/h2-13,21,23H,14-15,24H2,1H3.
What are the key properties of 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine?
1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine has a molecular weight of 389.46 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-2-[2-(3-nitrophenyl)-2,4-dihydro-3,1-benzoxazin-1-yl]ethanamine is sourced from PubChem (CID 174784172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).