2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C16H23ClN2O2 — CID 170443198

IUPAC2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCCCN(CC)CC1CN(C(=O)CCl)c2ccccc2O1
InChIInChI=1S/C16H23ClN2O2/c1-3-9-18(4-2)11-13-12-19(16(20)10-17)14-7-5-6-8-15(14)21-13/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyPTPKDWRBIOXNFJ-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.75
Rot. Bonds6

About 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 170443198) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID170443198
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCCCN(CC)CC1CN(C(=O)CCl)c2ccccc2O1
InChIInChI=1S/C16H23ClN2O2/c1-3-9-18(4-2)11-13-12-19(16(20)10-17)14-7-5-6-8-15(14)21-13/h5-8,13H,3-4,9-12H2,1-2H3
InChIKeyPTPKDWRBIOXNFJ-UHFFFAOYSA-N
XLogP2.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-benzyl-2,3-dihydro-1,4-benzoxazin-4-yl)-2-chloroethanone
CID 170442452
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
(2S)-4-(2-chloroacetyl)-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 25323366
2-(diethylaminomethyl)-2,3-dihydro-1,4-benzoxazin-4-amine
CID 54431175
4-[2-(propylamino)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 60703399
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980416
1-(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)-N-methylpiperidine-4-carboxamide
CID 22521662
methyl 3-[(2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]propanoate
CID 46272188
methyl (2S)-4-[2-[benzyl(ethyl)amino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 36800405
(2R)-N-(1-adamantyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682539
N-(3,4-dihydro-2H-1,4-benzoxazin-2-ylmethyl)-N-ethylbutan-1-amine
CID 43199652
3,3,3-trifluoro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 166201745

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 170443198) is 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CCCN(CC)CC1CN(C(=O)CCl)c2ccccc2O1.
What is the InChIKey of 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is PTPKDWRBIOXNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-3-9-18(4-2)11-13-12-19(16(20)10-17)14-7-5-6-8-15(14)21-13/h5-8,13H,3-4,9-12H2,1-2H3.
What are the key properties of 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 310.83 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-[[ethyl(propyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 170443198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).