2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine

C19H19ClN4O — CID 86638889

IUPAC2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILES[N-]=[N+]=NCC1CN(CC2CC2)c2cccc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C19H19ClN4O/c20-17-6-2-1-4-15(17)16-5-3-7-18-19(16)25-14(10-22-23-21)12-24(18)11-13-8-9-13/h1-7,13-14H,8-12H2
InChIKeyAOYJJDHOULWBPV-UHFFFAOYSA-N
MW354.84 g/mol
LogP5.29
Rot. Bonds5

About 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine

2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine (PubChem CID 86638889) has the molecular formula C19H19ClN4O and a molecular weight of 354.84 g/mol. Its IUPAC name is 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine
PubChem CID86638889
Molecular FormulaC19H19ClN4O
Molecular Weight354.84 g/mol
Exact Mass354.12
IUPAC Name2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine
SMILES[N-]=[N+]=NCC1CN(CC2CC2)c2cccc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C19H19ClN4O/c20-17-6-2-1-4-15(17)16-5-3-7-18-19(16)25-14(10-22-23-21)12-24(18)11-13-8-9-13/h1-7,13-14H,8-12H2
InChIKeyAOYJJDHOULWBPV-UHFFFAOYSA-N
XLogP5.29
TPSA61.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.84
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene
CID 86609101
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 86638908
(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
CID 86609129
2-(azidomethyl)-7-(2,4-dichlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599214
2-(azidomethyl)-8-(2,4-dichlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 86638885
(2R)-2-(azidomethyl)-8-(2,6-dichlorophenyl)-6-fluoro-3,4-dihydro-2H-chromene
CID 86609116
[(2R)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran-2-yl]methanamine
CID 11964054
3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90866841
2-(azidomethyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 86599211
3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90692480
3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91535920

Frequently Asked Questions

What is the IUPAC name of 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine (CID 86638889) is 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine is [N-]=[N+]=NCC1CN(CC2CC2)c2cccc(-c3ccccc3Cl)c2O1.
What is the InChIKey of 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine?
The InChIKey is AOYJJDHOULWBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O/c20-17-6-2-1-4-15(17)16-5-3-7-18-19(16)25-14(10-22-23-21)12-24(18)11-13-8-9-13/h1-7,13-14H,8-12H2.
What are the key properties of 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine?
2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine has a molecular weight of 354.84 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-8-(2-chlorophenyl)-4-(cyclopropylmethyl)-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 86638889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).