3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline

C15H16N2O — CID 119030808

IUPAC3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
SMILESNc1cccc(CN2CCOc3ccccc32)c1
InChIInChI=1S/C15H16N2O/c16-13-5-3-4-12(10-13)11-17-8-9-18-15-7-2-1-6-14(15)17/h1-7,10H,8-9,11,16H2
InChIKeyMNNYTRRURCVZGR-UHFFFAOYSA-N
MW240.31 g/mol
LogP2.67
Rot. Bonds2

About 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline

3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline (PubChem CID 119030808) has the molecular formula C15H16N2O and a molecular weight of 240.31 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
PubChem CID119030808
Molecular FormulaC15H16N2O
Molecular Weight240.31 g/mol
Exact Mass240.13
IUPAC Name3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
SMILESNc1cccc(CN2CCOc3ccccc32)c1
InChIInChI=1S/C15H16N2O/c16-13-5-3-4-12(10-13)11-17-8-9-18-15-7-2-1-6-14(15)17/h1-7,10H,8-9,11,16H2
InChIKeyMNNYTRRURCVZGR-UHFFFAOYSA-N
XLogP2.67
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.67
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-chloro-5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline
CID 117221511
3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-oxazol-5-amine
CID 117215596
[2-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)phenyl]methanamine
CID 119054381
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-(trifluoromethyl)phenol
CID 117219963
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-2-methoxyphenol
CID 117219975
4-[(5-methyl-1,2-oxazol-3-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 75511652
5-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1-ethylpyrazol-3-amine
CID 117217208
4-[(3-aminophenyl)methyl]morpholin-3-one
CID 79468791
4-[(3-fluorophenyl)methyl]-2,3-dihydro-1,4-benzoxazin-5-amine
CID 82345565
4-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)-1,2-thiazol-5-amine
CID 117216388
4-[(4-methoxyphenyl)methyl]-2,3-dihydro-1,4-benzoxazin-7-amine
CID 18416167
4-benzyl-2,3-dihydro-1,4-benzoxazine-7-carboxylic acid
CID 82379365

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline?
The IUPAC name of 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline (CID 119030808) is 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline is Nc1cccc(CN2CCOc3ccccc32)c1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline?
The InChIKey is MNNYTRRURCVZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O/c16-13-5-3-4-12(10-13)11-17-8-9-18-15-7-2-1-6-14(15)17/h1-7,10H,8-9,11,16H2.
What are the key properties of 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline?
3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline has a molecular weight of 240.31 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzoxazin-4-ylmethyl)aniline is sourced from PubChem (CID 119030808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).