4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one

C11H12N2O2 — CID 173180639

IUPAC4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
SMILESNCCCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C11H12N2O2/c12-7-3-5-9(14)11-13-8-4-1-2-6-10(8)15-11/h1-2,4,6H,3,5,7,12H2
InChIKeyHSFJMRDNFVOYMJ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.75
Rot. Bonds4

About 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one

4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one (PubChem CID 173180639) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one.

Molecular Properties

Compound Name4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
PubChem CID173180639
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one
SMILESNCCCC(=O)c1nc2ccccc2o1
InChIInChI=1S/C11H12N2O2/c12-7-3-5-9(14)11-13-8-4-1-2-6-10(8)15-11/h1-2,4,6H,3,5,7,12H2
InChIKeyHSFJMRDNFVOYMJ-UHFFFAOYSA-N
XLogP1.75
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-(1,3-benzoxazol-2-yl)-5-oxopentyl] carbamate
CID 68893003
1-(1,3-benzoxazol-2-yl)-2-[4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]piperazin-1-yl]ethanone
CID 12701949
1-N'-[5-(1,3-benzoxazol-2-yl)-5-oxopentyl]cyclohexane-1,1-dicarboxamide
CID 70120632
N-(diaminomethylidene)-1,3-benzoxazole-2-carboxamide
CID 155671130
(Z)-4-(1,3-benzoxazol-2-yl)hex-4-en-3-one
CID 123987728
2-amino-1-(1,3-benzoxazol-2-yl)pentan-1-one
CID 70077251
[4-(1,3-benzoxazol-2-yl)-4-oxobutyl] N-(cyclohexylmethyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)carbamate
CID 91348852
6-(1,3-benzoxazol-2-yl)hexanoic acid
CID 18979147
2,2-bis(1,3-benzoxazol-2-yl)ethenol
CID 135451442
N-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]formamide;ethylbenzene
CID 142192293
amino 4-(1,3-benzoxazol-2-yl)butanoate
CID 174418719
N-(4,6-diaminopyrimidin-5-yl)-1,3-benzoxazole-2-carboxamide
CID 138740832

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one?
The IUPAC name of 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one (CID 173180639) is 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one.
What is the SMILES notation for 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one?
The canonical SMILES for 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one is NCCCC(=O)c1nc2ccccc2o1.
What is the InChIKey of 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one?
The InChIKey is HSFJMRDNFVOYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-7-3-5-9(14)11-13-8-4-1-2-6-10(8)15-11/h1-2,4,6H,3,5,7,12H2.
What are the key properties of 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one?
4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one has a molecular weight of 204.23 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(1,3-benzoxazol-2-yl)butan-1-one is sourced from PubChem (CID 173180639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).