2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid

C14H20N2O3 — CID 82261323

IUPAC2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid
SMILESCCC(Cc1ccc2c(c1)NCCO2)NCC(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-11(16-9-14(17)18)7-10-3-4-13-12(8-10)15-5-6-19-13/h3-4,8,11,15-16H,2,5-7,9H2,1H3,(H,17,18)
InChIKeyMWGQKOMHLGIUAA-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.49
Rot. Bonds6

About 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid

2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid (PubChem CID 82261323) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid
PubChem CID82261323
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid
SMILESCCC(Cc1ccc2c(c1)NCCO2)NCC(=O)O
InChIInChI=1S/C14H20N2O3/c1-2-11(16-9-14(17)18)7-10-3-4-13-12(8-10)15-5-6-19-13/h3-4,8,11,15-16H,2,5-7,9H2,1H3,(H,17,18)
InChIKeyMWGQKOMHLGIUAA-UHFFFAOYSA-N
XLogP1.49
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]ethyl]phenol
CID 82261317
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-N-(2-methoxyethyl)butan-2-amine
CID 82261347
2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid
CID 82261282
2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]-2-methylpropan-1-ol
CID 82261365
2-[2-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 82261439
1-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-ylamino]propan-2-ol
CID 82261379
3,4-dihydro-2H-1,4-benzoxazin-6-ylmethanol
CID 12000271
N-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]-N',N'-diethylpropane-1,3-diamine
CID 82261405
N-(3,4-dihydro-2H-1,4-benzoxazin-6-ylmethyl)-N-methylaniline
CID 28720339
1-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]piperidine-3-carboxylic acid
CID 82260777
N-[3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]-N-ethylaniline
CID 82071668
2-(benzylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82261178

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid?
The IUPAC name of 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid (CID 82261323) is 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid is CCC(Cc1ccc2c(c1)NCCO2)NCC(=O)O.
What is the InChIKey of 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid?
The InChIKey is MWGQKOMHLGIUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-11(16-9-14(17)18)7-10-3-4-13-12(8-10)15-5-6-19-13/h3-4,8,11,15-16H,2,5-7,9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid?
2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid has a molecular weight of 264.32 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)butan-2-ylamino]acetic acid is sourced from PubChem (CID 82261323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).