1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone

C13H19NO2 — CID 116540998

IUPAC1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone
SMILESCC(=O)c1cc(N)ccc1OCCC(C)C
InChIInChI=1S/C13H19NO2/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyKLUFJEGZPZHKEF-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.90
Rot. Bonds5

About 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone

1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone (PubChem CID 116540998) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone
PubChem CID116540998
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone
SMILESCC(=O)c1cc(N)ccc1OCCC(C)C
InChIInChI=1S/C13H19NO2/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8-9H,6-7,14H2,1-3H3
InChIKeyKLUFJEGZPZHKEF-UHFFFAOYSA-N
XLogP2.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-acetyl-4-aminophenoxy)-N-propan-2-ylpropanamide
CID 116540898
1-(5-amino-2-octoxyphenyl)ethanone
CID 26223
1-(5-amino-2-ethoxyphenyl)ethanone;hydrochloride
CID 23470682
1-[5-amino-2-(2-phenoxyethoxy)phenyl]ethanone
CID 116541088
1-(5-amino-2-propan-2-yloxyphenyl)ethanone
CID 70224609
1-[5-amino-2-(2-phenylsulfanylethoxy)phenyl]ethanone
CID 116540903
1-[5-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]ethanone
CID 61059118
1-[2-amino-5-(3-methylbutoxy)phenyl]ethanone
CID 104613220
5-bromo-2-(3-methylbutoxy)benzamide
CID 67555588
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
1-[2-(4-methylpentoxy)phenyl]ethanone
CID 29003187
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone?
The IUPAC name of 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone (CID 116540998) is 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone?
The canonical SMILES for 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone is CC(=O)c1cc(N)ccc1OCCC(C)C.
What is the InChIKey of 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone?
The InChIKey is KLUFJEGZPZHKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-9(2)6-7-16-13-5-4-11(14)8-12(13)10(3)15/h4-5,8-9H,6-7,14H2,1-3H3.
What are the key properties of 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone?
1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone has a molecular weight of 221.30 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(3-methylbutoxy)phenyl]ethanone is sourced from PubChem (CID 116540998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).