6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one

C13H18N2O2 — CID 82758221

IUPAC6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc([C@@H](N)CC)ccc21
InChIInChI=1S/C13H18N2O2/c1-3-7-15-11-6-5-9(10(14)4-2)8-12(11)17-13(15)16/h5-6,8,10H,3-4,7,14H2,1-2H3/t10-/m0/s1
InChIKeyRZUHHOBZEYLIEP-JTQLQIEISA-N
MW234.30 g/mol
LogP2.41
Rot. Bonds4

About 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one

6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one (PubChem CID 82758221) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
PubChem CID82758221
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one
SMILESCCCn1c(=O)oc2cc([C@@H](N)CC)ccc21
InChIInChI=1S/C13H18N2O2/c1-3-7-15-11-6-5-9(10(14)4-2)8-12(11)17-13(15)16/h5-6,8,10H,3-4,7,14H2,1-2H3/t10-/m0/s1
InChIKeyRZUHHOBZEYLIEP-JTQLQIEISA-N
XLogP2.41
TPSA61.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300066
6-(1-chloro-2-ethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 63444227
6-(1-chloroethyl)-3-propyl-1,3-benzoxazol-2-one
CID 62300248
methyl 4-amino-4-(2-oxo-3-propyl-1,3-benzoxazol-6-yl)butanoate
CID 62298655
6-(1-hydroxy-3,3-dimethylbutyl)-3-propyl-1,3-benzoxazol-2-one
CID 62298658
6-(4-amino-1-hydroxybutyl)-3-propyl-1,3-benzoxazol-2-one
CID 82341307
2-[2-amino-2-(3-ethyl-2-oxo-1,3-benzoxazol-6-yl)ethoxy]acetamide
CID 62299705
6-[amino-(5-methyloxolan-2-yl)methyl]-3-propyl-1,3-benzoxazol-2-one
CID 81331275
6-[3,3-dimethyl-1-(methylamino)butyl]-3-propyl-1,3-benzoxazol-2-one
CID 62299894
6-[2-methyl-1-(propylamino)propyl]-3-propyl-1,3-benzoxazol-2-one
CID 62300946
3-propyl-6-sulfanyl-1,3-benzoxazol-2-one
CID 62299003
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one (CID 82758221) is 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one is CCCn1c(=O)oc2cc([C@@H](N)CC)ccc21.
What is the InChIKey of 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one?
The InChIKey is RZUHHOBZEYLIEP-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-7-15-11-6-5-9(10(14)4-2)8-12(11)17-13(15)16/h5-6,8,10H,3-4,7,14H2,1-2H3/t10-/m0/s1.
What are the key properties of 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one?
6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one has a molecular weight of 234.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-aminopropyl]-3-propyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 82758221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).