6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one

C12H17N3O2 — CID 115203629

IUPAC6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one
SMILESCC(N)CCCNc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H17N3O2/c1-8(13)3-2-6-14-9-4-5-10-11(7-9)17-12(16)15-10/h4-5,7-8,14H,2-3,6,13H2,1H3,(H,15,16)
InChIKeyJDNONDAIXPCJJV-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.66
Rot. Bonds5

About 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one

6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one (PubChem CID 115203629) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one
PubChem CID115203629
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one
SMILESCC(N)CCCNc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C12H17N3O2/c1-8(13)3-2-6-14-9-4-5-10-11(7-9)17-12(16)15-10/h4-5,7-8,14H,2-3,6,13H2,1H3,(H,15,16)
InChIKeyJDNONDAIXPCJJV-UHFFFAOYSA-N
XLogP1.66
TPSA84.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxypropylamino)-3H-1,3-benzoxazol-2-one
CID 115216677
6-(3-aminobutyl)-3H-1,3-benzoxazol-2-one
CID 82492156
6-(sulfanylmethylamino)-3H-1,3-benzoxazol-2-one
CID 115227664
5-(2-chloroethylamino)-3H-1,3-benzoxazol-2-one
CID 115214645
1-(3-methylbutyl)-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
CID 110411149
6-[(1-aminocyclopropyl)methylamino]-3H-1,3-benzoxazol-2-one
CID 115256429
5-(1-aminopropan-2-ylamino)-3H-1,3-benzoxazol-2-one
CID 103388877
5-[(4-amino-2-methylbutan-2-yl)amino]-3H-1,3-benzoxazol-2-one
CID 115134489
N-(2-aminopropyl)-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 82345198
5-[(2-amino-3-hydroxypropyl)amino]-3H-1,3-benzoxazol-2-one
CID 115120328
ethyl 2-oxo-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)amino]acetate
CID 53304199
6-(1-amino-2-methylpropyl)-3H-1,3-benzoxazol-2-one
CID 43139983

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one (CID 115203629) is 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one is CC(N)CCCNc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one?
The InChIKey is JDNONDAIXPCJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(13)3-2-6-14-9-4-5-10-11(7-9)17-12(16)15-10/h4-5,7-8,14H,2-3,6,13H2,1H3,(H,15,16).
What are the key properties of 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one?
6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one has a molecular weight of 235.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminopentylamino)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 115203629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).