2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine

C19H24N2O — CID 82345818

IUPAC2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine
SMILESCC1(C)CN(CCCc2ccccc2)c2c(N)cccc2O1
InChIInChI=1S/C19H24N2O/c1-19(2)14-21(13-7-10-15-8-4-3-5-9-15)18-16(20)11-6-12-17(18)22-19/h3-6,8-9,11-12H,7,10,13-14,20H2,1-2H3
InChIKeyOBWZXIZCWMHPAG-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.88
Rot. Bonds4

About 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine

2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine (PubChem CID 82345818) has the molecular formula C19H24N2O and a molecular weight of 296.41 g/mol. Its IUPAC name is 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine.

Molecular Properties

Compound Name2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine
PubChem CID82345818
Molecular FormulaC19H24N2O
Molecular Weight296.41 g/mol
Exact Mass296.19
IUPAC Name2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine
SMILESCC1(C)CN(CCCc2ccccc2)c2c(N)cccc2O1
InChIInChI=1S/C19H24N2O/c1-19(2)14-21(13-7-10-15-8-4-3-5-9-15)18-16(20)11-6-12-17(18)22-19/h3-6,8-9,11-12H,7,10,13-14,20H2,1-2H3
InChIKeyOBWZXIZCWMHPAG-UHFFFAOYSA-N
XLogP3.88
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine?
The IUPAC name of 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine (CID 82345818) is 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine.
What is the SMILES notation for 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine?
The canonical SMILES for 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine is CC1(C)CN(CCCc2ccccc2)c2c(N)cccc2O1.
What is the InChIKey of 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine?
The InChIKey is OBWZXIZCWMHPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O/c1-19(2)14-21(13-7-10-15-8-4-3-5-9-15)18-16(20)11-6-12-17(18)22-19/h3-6,8-9,11-12H,7,10,13-14,20H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine?
2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine has a molecular weight of 296.41 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(3-phenylpropyl)-3H-1,4-benzoxazin-5-amine is sourced from PubChem (CID 82345818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).