1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine

C14H20N2OS — CID 64650346

IUPAC1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine
SMILESCCCNC(CC)CSc1nc2ccccc2o1
InChIInChI=1S/C14H20N2OS/c1-3-9-15-11(4-2)10-18-14-16-12-7-5-6-8-13(12)17-14/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyHCHCTYURLBAHGM-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.70
Rot. Bonds7

About 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine

1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine (PubChem CID 64650346) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine
PubChem CID64650346
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine
SMILESCCCNC(CC)CSc1nc2ccccc2o1
InChIInChI=1S/C14H20N2OS/c1-3-9-15-11(4-2)10-18-14-16-12-7-5-6-8-13(12)17-14/h5-8,11,15H,3-4,9-10H2,1-2H3
InChIKeyHCHCTYURLBAHGM-UHFFFAOYSA-N
XLogP3.70
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol
CID 64928930
3-(1,3-benzoxazol-2-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 64805790
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
2-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylethanamine
CID 55241119
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
CID 23928188
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
CID 5333015
3-(1,3-benzoxazol-2-ylsulfanylmethyl)-N-propylpyridin-2-amine
CID 62467130
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-methylphenyl)ethanamine
CID 64647808

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine?
The IUPAC name of 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine (CID 64650346) is 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine.
What is the SMILES notation for 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine?
The canonical SMILES for 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine is CCCNC(CC)CSc1nc2ccccc2o1.
What is the InChIKey of 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine?
The InChIKey is HCHCTYURLBAHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-3-9-15-11(4-2)10-18-14-16-12-7-5-6-8-13(12)17-14/h5-8,11,15H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine?
1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine has a molecular weight of 264.39 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine is sourced from PubChem (CID 64650346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).