4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

C15H22N2O3 — CID 82339186

IUPAC4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESCCC1CN(CCCC(=O)O)c2ccc(CN)cc2O1
InChIInChI=1S/C15H22N2O3/c1-2-12-10-17(7-3-4-15(18)19)13-6-5-11(9-16)8-14(13)20-12/h5-6,8,12H,2-4,7,9-10,16H2,1H3,(H,18,19)
InChIKeyCTMVYVFURQYBKQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.99
Rot. Bonds6

About 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid

4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (PubChem CID 82339186) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
PubChem CID82339186
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid
SMILESCCC1CN(CCCC(=O)O)c2ccc(CN)cc2O1
InChIInChI=1S/C15H22N2O3/c1-2-12-10-17(7-3-4-15(18)19)13-6-5-11(9-16)8-14(13)20-12/h5-6,8,12H,2-4,7,9-10,16H2,1H3,(H,18,19)
InChIKeyCTMVYVFURQYBKQ-UHFFFAOYSA-N
XLogP1.99
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-ethyl-4-(2-methylprop-2-enyl)-2,3-dihydro-1,4-benzoxazin-7-yl]methanamine
CID 82339178
(4-butyl-2-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methanamine
CID 82339065
2-ethyl-4-pentyl-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025271
5-(4-acetyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-6-yl)pentanoic acid
CID 82533667
3-amino-1-(2-ethyl-4-propyl-2,3-dihydro-1,4-benzoxazin-6-yl)propan-1-one
CID 82340461
1-[2-ethyl-4-(3-hydroxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
CID 82025517
2-ethyl-4-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025387
1-[7-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-phenylethanone
CID 82339338
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82340594
2-ethyl-4-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-7-amine
CID 82025339
2-amino-1-(2,4-diethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340408
1-[6-(3-aminopropyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]propan-1-one
CID 82340817

Frequently Asked Questions

What is the IUPAC name of 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The IUPAC name of 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid (CID 82339186) is 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid.
What is the SMILES notation for 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The canonical SMILES for 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is CCC1CN(CCCC(=O)O)c2ccc(CN)cc2O1.
What is the InChIKey of 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
The InChIKey is CTMVYVFURQYBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-12-10-17(7-3-4-15(18)19)13-6-5-11(9-16)8-14(13)20-12/h5-6,8,12H,2-4,7,9-10,16H2,1H3,(H,18,19).
What are the key properties of 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid?
4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(aminomethyl)-2-ethyl-2,3-dihydro-1,4-benzoxazin-4-yl]butanoic acid is sourced from PubChem (CID 82339186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).