6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one

C12H16N2O2 — CID 96672161

IUPAC6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
SMILESNCCCCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H16N2O2/c13-7-3-1-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8H,1-4,7,13H2,(H,14,15)
InChIKeyVZKGJKPBVYVIHK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.79
Rot. Bonds5

About 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one

6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one (PubChem CID 96672161) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
PubChem CID96672161
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one
SMILESNCCCCCc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H16N2O2/c13-7-3-1-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8H,1-4,7,13H2,(H,14,15)
InChIKeyVZKGJKPBVYVIHK-UHFFFAOYSA-N
XLogP1.79
TPSA72.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(2-aminoethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115195471
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
6-[2-(hydrazinylmethylamino)ethyl]-3H-1,3-benzoxazol-2-one
CID 115261171
6-(4-amino-2-methylbutyl)-3H-1,3-benzoxazol-2-one
CID 116924891
6-[2-[2,3-diaminopropyl(methyl)amino]ethyl]-3H-1,3-benzoxazol-2-one
CID 115120136
[3-(2-oxo-3H-1,3-benzoxazol-6-yl)propylamino] acetate
CID 20613951
4-amino-N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]butanamide
CID 115155445
6-(3-aminopropyl)-4-chloro-3H-1,3-benzoxazol-2-one
CID 83892704
6-[[(4-aminophenyl)methylamino]methyl]-3H-1,3-benzoxazol-2-one
CID 115212493
2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107
6-[2-(aminomethyl)-3-methylbutyl]-3H-1,3-benzoxazol-2-one
CID 116931128

Frequently Asked Questions

What is the IUPAC name of 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one (CID 96672161) is 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one is NCCCCCc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is VZKGJKPBVYVIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c13-7-3-1-2-4-9-5-6-10-11(8-9)16-12(15)14-10/h5-6,8H,1-4,7,13H2,(H,14,15).
What are the key properties of 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one?
6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 220.27 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-aminopentyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 96672161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).