7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde

C19H20N2O2 — CID 174562275

IUPAC7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde
SMILESCC1(C)Oc2cc(N)ccc2N(C=Cc2ccccc2)C1C=O
InChIInChI=1S/C19H20N2O2/c1-19(2)18(13-22)21(11-10-14-6-4-3-5-7-14)16-9-8-15(20)12-17(16)23-19/h3-13,18H,20H2,1-2H3
InChIKeyPAFWBDKFGHZXAP-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.48
Rot. Bonds3

About 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde

7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174562275) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde
PubChem CID174562275
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde
SMILESCC1(C)Oc2cc(N)ccc2N(C=Cc2ccccc2)C1C=O
InChIInChI=1S/C19H20N2O2/c1-19(2)18(13-22)21(11-10-14-6-4-3-5-7-14)16-9-8-15(20)12-17(16)23-19/h3-13,18H,20H2,1-2H3
InChIKeyPAFWBDKFGHZXAP-UHFFFAOYSA-N
XLogP3.48
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(4S)-5,5-dimethyl-4-phenyl-3-[(Z)-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 102477049
5-amino-1,3-dimethyl-2H-benzimidazole-2-carbaldehyde
CID 174550788
(2E)-7-amino-2-benzylidene-4-propan-2-yl-1,4-benzoxazin-3-one
CID 28862974
7-amino-2,2-bis(ethylamino)-4-(4-fluorophenyl)-3H-1,4-benzoxazine-3-carbaldehyde
CID 174651460
5-chloro-1-methyl-3,3-diphenyl-2H-indole-2-carbaldehyde
CID 11617196
7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 28815908
7-amino-4-(4-fluorophenyl)-5-(hydroxymethyl)-2,2-dimethyl-3H-1,4-benzoxazine-3-carbaldehyde
CID 174562266
7-amino-4-benzyl-2,3-dihydro-1,4-benzoxazine-3-carbaldehyde
CID 174562402
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
7-amino-2,2-dimethyl-4-(2-phenoxyethyl)-1,4-benzoxazin-3-one
CID 28815965
4-(2-phenylethenyl)aniline
CID 13265
(5S)-2,2-dimethyl-5-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1,3-dioxolan-4-one
CID 125479499

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde (CID 174562275) is 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde is CC1(C)Oc2cc(N)ccc2N(C=Cc2ccccc2)C1C=O.
What is the InChIKey of 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is PAFWBDKFGHZXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-19(2)18(13-22)21(11-10-14-6-4-3-5-7-14)16-9-8-15(20)12-17(16)23-19/h3-13,18H,20H2,1-2H3.
What are the key properties of 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde?
7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 308.38 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-dimethyl-4-(2-phenylethenyl)-3H-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174562275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).