1-(1,3-benzoxazol-7-yl)butan-1-amine

C11H14N2O — CID 82403983

IUPAC1-(1,3-benzoxazol-7-yl)butan-1-amine
SMILESCCCC(N)c1cccc2ncoc12
InChIInChI=1S/C11H14N2O/c1-2-4-9(12)8-5-3-6-10-11(8)14-7-13-10/h3,5-7,9H,2,4,12H2,1H3
InChIKeyPHLOPVLYHYBAOU-UHFFFAOYSA-N
MW190.25 g/mol
LogP2.63
Rot. Bonds3

About 1-(1,3-benzoxazol-7-yl)butan-1-amine

1-(1,3-benzoxazol-7-yl)butan-1-amine (PubChem CID 82403983) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-7-yl)butan-1-amine.

Molecular Properties

Compound Name1-(1,3-benzoxazol-7-yl)butan-1-amine
PubChem CID82403983
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC Name1-(1,3-benzoxazol-7-yl)butan-1-amine
SMILESCCCC(N)c1cccc2ncoc12
InChIInChI=1S/C11H14N2O/c1-2-4-9(12)8-5-3-6-10-11(8)14-7-13-10/h3,5-7,9H,2,4,12H2,1H3
InChIKeyPHLOPVLYHYBAOU-UHFFFAOYSA-N
XLogP2.63
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-quinolin-8-ylbutan-1-amine
CID 79016206
(1R)-1-(2-chloro-3-pyridinyl)butan-1-amine
CID 55277738
(1R)-1-(2-propan-2-ylphenyl)butan-1-amine
CID 55278414
2-[(1S)-1-aminobutyl]-6-methylaniline
CID 131064823
1-(2-ethoxy-3-pyridinyl)butan-1-amine
CID 55296374
(1S)-1-(2-chlorophenyl)butan-1-amine
CID 55278025
1-(2,6-dimethylphenyl)butan-1-amine
CID 55283008
(1S)-1-(2-chloroquinolin-3-yl)butan-1-amine
CID 131617747
(1S)-1-(2-iodophenyl)butan-1-amine;hydrochloride
CID 171230114
1-(2-methylfuran-3-yl)butan-1-amine
CID 82416832
1-(3-bromo-2-fluorophenyl)butan-1-amine
CID 103692974
(1R)-1-(2-nitro-3-pyridinyl)butan-1-amine
CID 55262751

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-7-yl)butan-1-amine?
The IUPAC name of 1-(1,3-benzoxazol-7-yl)butan-1-amine (CID 82403983) is 1-(1,3-benzoxazol-7-yl)butan-1-amine.
What is the SMILES notation for 1-(1,3-benzoxazol-7-yl)butan-1-amine?
The canonical SMILES for 1-(1,3-benzoxazol-7-yl)butan-1-amine is CCCC(N)c1cccc2ncoc12.
What is the InChIKey of 1-(1,3-benzoxazol-7-yl)butan-1-amine?
The InChIKey is PHLOPVLYHYBAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-2-4-9(12)8-5-3-6-10-11(8)14-7-13-10/h3,5-7,9H,2,4,12H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-7-yl)butan-1-amine?
1-(1,3-benzoxazol-7-yl)butan-1-amine has a molecular weight of 190.25 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-7-yl)butan-1-amine is sourced from PubChem (CID 82403983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).