1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone

C13H18N2O2 — CID 104612228

IUPAC1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NCC2CCCO2)ccc1N
InChIInChI=1S/C13H18N2O2/c1-9(16)12-7-10(4-5-13(12)14)15-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8,14H2,1H3
InChIKeySAVYRFHGGCRAKM-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.06
Rot. Bonds4

About 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone

1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone (PubChem CID 104612228) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
PubChem CID104612228
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone
SMILESCC(=O)c1cc(NCC2CCCO2)ccc1N
InChIInChI=1S/C13H18N2O2/c1-9(16)12-7-10(4-5-13(12)14)15-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8,14H2,1H3
InChIKeySAVYRFHGGCRAKM-UHFFFAOYSA-N
XLogP2.06
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-(oxolan-2-ylmethylamino)benzoate
CID 61305308
2-amino-4-(oxolan-2-ylmethylamino)benzoic acid
CID 104500178
1-[4-(oxan-2-ylmethylamino)phenyl]ethanone
CID 115574155
4-N-(oxolan-2-ylmethyl)-2-propylbenzene-1,4-diamine
CID 57243340
4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115523
2-ethoxy-4-N-(oxolan-2-ylmethyl)benzene-1,4-diamine
CID 55232740
1-[2-amino-5-(thian-4-ylmethylamino)phenyl]ethanone
CID 113487267
4-(oxolan-2-ylmethylamino)benzamide
CID 43179718
2-(4-amino-3-methylanilino)-N-(oxolan-2-ylmethyl)ethanesulfonamide
CID 58586709
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
2-ethoxy-4-N-(oxan-2-ylmethyl)benzene-1,4-diamine
CID 55233551
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone?
The IUPAC name of 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone (CID 104612228) is 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone?
The canonical SMILES for 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone is CC(=O)c1cc(NCC2CCCO2)ccc1N.
What is the InChIKey of 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone?
The InChIKey is SAVYRFHGGCRAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-9(16)12-7-10(4-5-13(12)14)15-8-11-3-2-6-17-11/h4-5,7,11,15H,2-3,6,8,14H2,1H3.
What are the key properties of 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone?
1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone has a molecular weight of 234.30 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(oxolan-2-ylmethylamino)phenyl]ethanone is sourced from PubChem (CID 104612228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).