4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine

C19H21N3O — CID 59452455

IUPAC4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCC1CN(CCc2c[nH]c3ccccc23)c2ccc(N)cc2O1
InChIInChI=1S/C19H21N3O/c1-13-12-22(18-7-6-15(20)10-19(18)23-13)9-8-14-11-21-17-5-3-2-4-16(14)17/h2-7,10-11,13,21H,8-9,12,20H2,1H3
InChIKeyUFOAGNGWPYAPDK-UHFFFAOYSA-N
MW307.40 g/mol
LogP3.58
Rot. Bonds3

About 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine

4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine (PubChem CID 59452455) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine.

Molecular Properties

Compound Name4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine
PubChem CID59452455
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine
SMILESCC1CN(CCc2c[nH]c3ccccc23)c2ccc(N)cc2O1
InChIInChI=1S/C19H21N3O/c1-13-12-22(18-7-6-15(20)10-19(18)23-13)9-8-14-11-21-17-5-3-2-4-16(14)17/h2-7,10-11,13,21H,8-9,12,20H2,1H3
InChIKeyUFOAGNGWPYAPDK-UHFFFAOYSA-N
XLogP3.58
TPSA54.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-methyl-4-(naphthalen-1-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
CID 82025229
4-[2-(1H-indol-3-yl)ethyl]benzene-1,3-diamine
CID 58608980
N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
CID 42397929
3-(1H-indol-3-yl)propane-1,1-diol
CID 22219738
3-(2-pyrrolidin-1-ylethyl)-1H-indole
CID 26393
4-[2-(1H-indol-3-yl)ethyl]-1'-methyl-N-pyridin-4-ylspiro[3H-1,4-benzoxazine-2,4'-piperidine]-7-amine
CID 59452388
1-[2-(1H-indol-3-yl)ethyl]-2,2-dimethylcyclopropan-1-amine
CID 164664078
(3R,4S)-3-butyl-1-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
CID 11645106
(3R,4R)-3-butyl-1-[2-(1H-indol-3-yl)ethyl]piperidin-4-amine
CID 68688509
4-ethenyl-1-[2-(1H-indol-3-yl)ethyl]pyrrolidin-2-one
CID 168685303
1-[2-(1H-indol-3-yl)ethyl]piperidin-3-ol
CID 3054781
2-[2-(1H-indol-3-yl)ethyl]-6-methyl-7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-amine
CID 175863316

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine?
The IUPAC name of 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine (CID 59452455) is 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine.
What is the SMILES notation for 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine?
The canonical SMILES for 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine is CC1CN(CCc2c[nH]c3ccccc23)c2ccc(N)cc2O1.
What is the InChIKey of 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine?
The InChIKey is UFOAGNGWPYAPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O/c1-13-12-22(18-7-6-15(20)10-19(18)23-13)9-8-14-11-21-17-5-3-2-4-16(14)17/h2-7,10-11,13,21H,8-9,12,20H2,1H3.
What are the key properties of 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine?
4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine has a molecular weight of 307.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzoxazin-7-amine is sourced from PubChem (CID 59452455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).