1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone

C14H20N2O3 — CID 106296873

IUPAC1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cc(NC2(CO)CCOCC2)ccc1N
InChIInChI=1S/C14H20N2O3/c1-10(18)12-8-11(2-3-13(12)15)16-14(9-17)4-6-19-7-5-14/h2-3,8,16-17H,4-7,9,15H2,1H3
InChIKeyBYAGBNQXUPPFJX-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.42
Rot. Bonds4

About 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone

1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone (PubChem CID 106296873) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
PubChem CID106296873
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cc(NC2(CO)CCOCC2)ccc1N
InChIInChI=1S/C14H20N2O3/c1-10(18)12-8-11(2-3-13(12)15)16-14(9-17)4-6-19-7-5-14/h2-3,8,16-17H,4-7,9,15H2,1H3
InChIKeyBYAGBNQXUPPFJX-UHFFFAOYSA-N
XLogP1.42
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-amino-5-[[1-(hydroxymethyl)-3-methylcyclohexyl]amino]phenyl]ethanone
CID 104612733
1-[4-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone
CID 114170427
[4-(4-aminoanilino)oxan-4-yl]methanol
CID 106296805
[4-(4-amino-3-propoxyanilino)oxan-4-yl]methanol
CID 106296921
2-amino-N-[4-(hydroxymethyl)oxan-4-yl]-5-methylbenzamide
CID 106296683
[4-(4-methylsulfonylanilino)oxan-4-yl]methanol
CID 106299965
[4-(3-nitroanilino)oxan-4-yl]methanol
CID 114170363
2-amino-4-bromo-N-[4-(hydroxymethyl)oxan-4-yl]benzamide
CID 106298468
[4-(2-aminoanilino)oxan-4-yl]methanol
CID 106296850
1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone
CID 104613018
[4-(2-amino-4-fluoroanilino)oxan-4-yl]methanol
CID 106296789
1-(4-bromophenyl)-3-[4-(hydroxymethyl)oxan-4-yl]urea
CID 139532400

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone (CID 106296873) is 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone is CC(=O)c1cc(NC2(CO)CCOCC2)ccc1N.
What is the InChIKey of 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone?
The InChIKey is BYAGBNQXUPPFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-10(18)12-8-11(2-3-13(12)15)16-14(9-17)4-6-19-7-5-14/h2-3,8,16-17H,4-7,9,15H2,1H3.
What are the key properties of 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone?
1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone has a molecular weight of 264.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-[[4-(hydroxymethyl)oxan-4-yl]amino]phenyl]ethanone is sourced from PubChem (CID 106296873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).