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'}

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Related Compounds

2,2-dimethyl-4-prop-2-enyl-3H-1,4-benzoxazin-5-amine
CID 82345806
5-[(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 82345839
2,2-diethyl-4-pentyl-3H-1,4-benzoxazin-5-amine
CID 82162259
2-(5-amino-2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-1-pyrrolidin-1-ylethanone
CID 82345772
1-(3-phenylpropyl)-3,4-dihydro-2H-quinolin-8-amine
CID 61359358
5-amino-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 82346075
2-(3-phenylpropyl)-1,3-dihydroisoindol-4-amine
CID 43370258
[4-methyl-1-(3-phenylpropyl)piperidin-4-yl]methanamine
CID 107160658
7-amino-2,2-dimethyl-4-(3-phenylpropyl)-1,4-benzoxazin-3-one
CID 28815908
2-(2,2-dimethyl-3H-1,4-benzoxazin-4-yl)-N,N-dimethylacetamide
CID 167943287
6-amino-5-ethyl-3-(hydroxymethyl)-2,4-dihydro-1,5-benzoxazepin-3-ol
CID 141202677
5-amino-2,2-dimethyl-4-pentyl-1,4-benzoxazin-3-one
CID 82346136

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).